benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

C47H53N3O7 — CID 161010035

IUPACbenzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H](C)C(=O)O)C(=O)O.C[C@H](C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO2.C22H26N2O5/c1-19(25(27)28-18-21-8-4-2-5-9-21)16-24(26)17-20-12-14-23(15-13-20)22-10-6-3-7-11-22;1-14(20(25)26)12-19(24-22(29)23-15(2)21(27)28)13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h2-15,19,24H,16-18,26H2,1H3;3-11,14-15,19H,12-13H2,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29)/t19-,24+;14-,15-,19+/m11/s1
InChIKeyTWZZWARFDJYTLV-YLNSUEIXSA-N
MW771.96 g/mol
LogP8.14
Rot. Bonds17

About benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 161010035) has the molecular formula C47H53N3O7 and a molecular weight of 771.96 g/mol. Its IUPAC name is benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Namebenzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID161010035
Molecular FormulaC47H53N3O7
Molecular Weight771.96 g/mol
Exact Mass771.39
IUPAC Namebenzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H](C)C(=O)O)C(=O)O.C[C@H](C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO2.C22H26N2O5/c1-19(25(27)28-18-21-8-4-2-5-9-21)16-24(26)17-20-12-14-23(15-13-20)22-10-6-3-7-11-22;1-14(20(25)26)12-19(24-22(29)23-15(2)21(27)28)13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h2-15,19,24H,16-18,26H2,1H3;3-11,14-15,19H,12-13H2,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29)/t19-,24+;14-,15-,19+/m11/s1
InChIKeyTWZZWARFDJYTLV-YLNSUEIXSA-N
XLogP8.14
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid with MolForge

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Related Compounds

(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159790668
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608135
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 161010035) is benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H](C)C(=O)O)C(=O)O.C[C@H](C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is TWZZWARFDJYTLV-YLNSUEIXSA-N. The full InChI is InChI=1S/C25H27NO2.C22H26N2O5/c1-19(25(27)28-18-21-8-4-2-5-9-21)16-24(26)17-20-12-14-23(15-13-20)22-10-6-3-7-11-22;1-14(20(25)26)12-19(24-22(29)23-15(2)21(27)28)13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h2-15,19,24H,16-18,26H2,1H3;3-11,14-15,19H,12-13H2,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29)/t19-,24+;14-,15-,19+/m11/s1.
What are the key properties of benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 771.96 g/mol, XLogP of 8.14, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;(2R,4S)-4-[[(1R)-1-carboxyethyl]carbamoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 161010035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).