4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid

C26H33N3O6 — CID 10390565

IUPAC4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H33N3O6/c1-16(2)15-22(24(31)28-20-12-10-19(11-13-20)26(34)35)29-23(30)21(27-17(3)25(32)33)14-9-18-7-5-4-6-8-18/h4-8,10-13,16-17,21-22,27H,9,14-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t17-,21+,22+/m1/s1
InChIKeyLPPTUTZMAMSZKN-WTNAPCKOSA-N
MW483.57 g/mol
LogP2.92
Rot. Bonds13

About 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid

4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid (PubChem CID 10390565) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
PubChem CID10390565
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H33N3O6/c1-16(2)15-22(24(31)28-20-12-10-19(11-13-20)26(34)35)29-23(30)21(27-17(3)25(32)33)14-9-18-7-5-4-6-8-18/h4-8,10-13,16-17,21-22,27H,9,14-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t17-,21+,22+/m1/s1
InChIKeyLPPTUTZMAMSZKN-WTNAPCKOSA-N
XLogP2.92
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10048889
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 10411698
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10436564
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid
CID 10251617
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
CID 10054380
4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
CID 141017607
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10249027
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid (CID 10390565) is 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
The InChIKey is LPPTUTZMAMSZKN-WTNAPCKOSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-16(2)15-22(24(31)28-20-12-10-19(11-13-20)26(34)35)29-23(30)21(27-17(3)25(32)33)14-9-18-7-5-4-6-8-18/h4-8,10-13,16-17,21-22,27H,9,14-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t17-,21+,22+/m1/s1.
What are the key properties of 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 2.92, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 10390565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).