(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid

C27H36N2O5 — CID 67649110

IUPAC(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](CC(C)C)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C27H36N2O5/c1-17(2)15-23(28-24(27(33)34)16-18(3)4)25(30)29(19(5)26(31)32)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,17-19,23-24,28H,15-16H2,1-5H3,(H,31,32)(H,33,34)/t19-,23-,24-/m0/s1
InChIKeyKSMPQSHHDXRBGD-IGKWTDBASA-N
MW468.59 g/mol
LogP4.66
Rot. Bonds12

About (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 67649110) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
PubChem CID67649110
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](CC(C)C)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C27H36N2O5/c1-17(2)15-23(28-24(27(33)34)16-18(3)4)25(30)29(19(5)26(31)32)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,17-19,23-24,28H,15-16H2,1-5H3,(H,31,32)(H,33,34)/t19-,23-,24-/m0/s1
InChIKeyKSMPQSHHDXRBGD-IGKWTDBASA-N
XLogP4.66
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate
CID 67648513
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(4-phenylphenyl)-propan-2-ylcarbamic acid
CID 118254837
(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride
CID 70542986
(2S)-2-(2,2-dibenzylhydrazinyl)-4-methylpentanoic acid
CID 72736743
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
3-amino-N,2-dimethyl-N-(4-phenylphenyl)propanamide
CID 115153554
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid (CID 67649110) is (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](CC(C)C)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is KSMPQSHHDXRBGD-IGKWTDBASA-N. The full InChI is InChI=1S/C27H36N2O5/c1-17(2)15-23(28-24(27(33)34)16-18(3)4)25(30)29(19(5)26(31)32)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,17-19,23-24,28H,15-16H2,1-5H3,(H,31,32)(H,33,34)/t19-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 468.59 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67649110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).