(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid

C24H29N3O6 — CID 10411698

IUPAC(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C24H29N3O6/c1-16(24(32)33)25-19(13-12-17-8-4-2-5-9-17)23(31)27-20(14-15-21(28)29)22(30)26-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t16-,19+,20+/m1/s1
InChIKeyZGKAXENEVGHFRM-UXPWSPDFSA-N
MW455.51 g/mol
LogP2.04
Rot. Bonds13

About (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 10411698) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID10411698
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C24H29N3O6/c1-16(24(32)33)25-19(13-12-17-8-4-2-5-9-17)23(31)27-20(14-15-21(28)29)22(30)26-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t16-,19+,20+/m1/s1
InChIKeyZGKAXENEVGHFRM-UXPWSPDFSA-N
XLogP2.04
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(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
(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
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(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
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10249027
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18750387
N-phenyl-2-(2-phenylethylamino)propanamide
CID 43083341

Frequently Asked Questions

What is the IUPAC name of (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid (CID 10411698) is (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid is C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZGKAXENEVGHFRM-UXPWSPDFSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-16(24(32)33)25-19(13-12-17-8-4-2-5-9-17)23(31)27-20(14-15-21(28)29)22(30)26-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)/t16-,19+,20+/m1/s1.
What are the key properties of (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 455.51 g/mol, XLogP of 2.04, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10411698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).