benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate

C18H27N3O4 — CID 7215195

IUPACbenzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C18H27N3O4/c1-3-12(2)16(19)18(24)21-14(17(20)23)9-10-15(22)25-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11,19H2,1-2H3,(H2,20,23)(H,21,24)/t12-,14-,16+/m0/s1
InChIKeyFDMVHHVYOGARCF-DUVNUKRYSA-N
MW349.43 g/mol
LogP0.85
Rot. Bonds10

About benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate

benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate (PubChem CID 7215195) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
PubChem CID7215195
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namebenzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C18H27N3O4/c1-3-12(2)16(19)18(24)21-14(17(20)23)9-10-15(22)25-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11,19H2,1-2H3,(H2,20,23)(H,21,24)/t12-,14-,16+/m0/s1
InChIKeyFDMVHHVYOGARCF-DUVNUKRYSA-N
XLogP0.85
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
(2S,3S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide;hydrochloride
CID 118816009
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
CID 70390935
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
2-adamantyl (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10506654

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate (CID 7215195) is benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate?
The InChIKey is FDMVHHVYOGARCF-DUVNUKRYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-12(2)16(19)18(24)21-14(17(20)23)9-10-15(22)25-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11,19H2,1-2H3,(H2,20,23)(H,21,24)/t12-,14-,16+/m0/s1.
What are the key properties of benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate?
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate has a molecular weight of 349.43 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 7215195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).