methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C25H33N3O4 — CID 67739621

IUPACmethyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H33N3O4/c1-17(2)14-22(25(31)32-3)28(23(29)20(26)15-18-10-6-4-7-11-18)24(30)21(27)16-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16,26-27H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyGTGIEMWVNCTRBQ-FKBYEOEOSA-N
MW439.56 g/mol
LogP2.07
Rot. Bonds10

About methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 67739621) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID67739621
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namemethyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H33N3O4/c1-17(2)14-22(25(31)32-3)28(23(29)20(26)15-18-10-6-4-7-11-18)24(30)21(27)16-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16,26-27H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyGTGIEMWVNCTRBQ-FKBYEOEOSA-N
XLogP2.07
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate
CID 70536181
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
CID 70043967
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
CID 118324918
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 67739621) is methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is GTGIEMWVNCTRBQ-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17(2)14-22(25(31)32-3)28(23(29)20(26)15-18-10-6-4-7-11-18)24(30)21(27)16-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16,26-27H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 439.56 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 67739621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).