(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid

C26H34N2O5 — CID 11419664

IUPAC(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1ccccc1)C(=O)O
InChIInChI=1S/C26H34N2O5/c1-16(2)14-22(26(31)32)27-24(29)21-13-12-19(25(30)28(17(3)4)18(5)6)15-23(21)33-20-10-8-7-9-11-20/h7-13,15-18,22H,14H2,1-6H3,(H,27,29)(H,31,32)/t22-/m0/s1
InChIKeyXAGHPUFUJJVDMN-QFIPXVFZSA-N
MW454.57 g/mol
LogP4.97
Rot. Bonds10

About (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 11419664) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID11419664
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1ccccc1)C(=O)O
InChIInChI=1S/C26H34N2O5/c1-16(2)14-22(26(31)32)27-24(29)21-13-12-19(25(30)28(17(3)4)18(5)6)15-23(21)33-20-10-8-7-9-11-20/h7-13,15-18,22H,14H2,1-6H3,(H,27,29)(H,31,32)/t22-/m0/s1
InChIKeyXAGHPUFUJJVDMN-QFIPXVFZSA-N
XLogP4.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2-Ethoxy-benzoylamino)-acetic acid
CID 748023
N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 1928169
2-[(2-Methoxyphenyl)formamido]acetic acid
CID 791250
(S)-2-(4-Diisopropylcarbamoyl-2-isopropoxy-benzoylamino)-4-methyl-pentanoic acid methyl ester
CID 11316476
Terephthalamide scaffold, 10
CID 11750522
N,N-Diethyl-2-hydroxy-4-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11406708
Terephthalamide scaffold, 26
CID 11774143
2-{[(2-Methoxy-1-methylethyl)amino]carbonyl}phenyl acetate
CID 2905306
5-Fluoro-2-hydroxy-N-((R)-1-methyl-2-phenoxy-ethyl)-benzamide
CID 44288668
N-((2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl)-4-ethyl-N-isopropyl-3-(3-methoxypropoxy)benzamide
CID 45270275
(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706016
HMB-Val-Ser-Leu-VE
CID 11752486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid (CID 11419664) is (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is XAGHPUFUJJVDMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-16(2)14-22(26(31)32)27-24(29)21-13-12-19(25(30)28(17(3)4)18(5)6)15-23(21)33-20-10-8-7-9-11-20/h7-13,15-18,22H,14H2,1-6H3,(H,27,29)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 454.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-phenoxybenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11419664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).