(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid

C27H45N3O4 — CID 15487436

IUPAC(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxododecan-2-yl]amino]propanoic acid
SMILESCCCCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=CC=C1)N[C@H](C)C(=O)O
InChIInChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-15-18-23(28-21(4)27(33)34)25(31)30-24(19-20(2)3)26(32)29-22-16-13-12-14-17-22/h12-14,16-17,20-21,23-24,28H,5-11,15,18-19H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t21-,23+,24+/m1/s1
InChIKeyKTYADSSNJMMACA-NHTMILBNSA-N
MW475.70 g/mol
LogP4.60
Rot. Bonds18

About (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid

(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid (PubChem CID 15487436) has the molecular formula C27H45N3O4 and a molecular weight of 475.70 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxododecan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid
PubChem CID15487436
Molecular FormulaC27H45N3O4
Molecular Weight475.70 g/mol
Exact Mass475.34
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxododecan-2-yl]amino]propanoic acid
SMILESCCCCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=CC=C1)N[C@H](C)C(=O)O
InChIInChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-15-18-23(28-21(4)27(33)34)25(31)30-24(19-20(2)3)26(32)29-22-16-13-12-14-17-22/h12-14,16-17,20-21,23-24,28H,5-11,15,18-19H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t21-,23+,24+/m1/s1
InChIKeyKTYADSSNJMMACA-NHTMILBNSA-N
XLogP4.60
TPSA108.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity590

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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H-Apa-ala-Gly-Phe-leu-OH
CID 44439872
6-Amino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500748
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methyl-pentanoic acid methyl ester
CID 13500793
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methylsulfanyl-butyric acid
CID 13500800
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide
CID 44396597
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid
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Frequently Asked Questions

What is the IUPAC name of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid?
The IUPAC name of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid (CID 15487436) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxododecan-2-yl]amino]propanoic acid.
What is the SMILES notation for (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid?
The canonical SMILES for (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid is CCCCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=CC=C1)N[C@H](C)C(=O)O.
What is the InChIKey of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid?
The InChIKey is KTYADSSNJMMACA-NHTMILBNSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-15-18-23(28-21(4)27(33)34)25(31)30-24(19-20(2)3)26(32)29-22-16-13-12-14-17-22/h12-14,16-17,20-21,23-24,28H,5-11,15,18-19H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t21-,23+,24+/m1/s1.
What are the key properties of (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid?
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid has a molecular weight of 475.70 g/mol, XLogP of 4.60, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid is sourced from PubChem (CID 15487436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).