(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid

C25H26ClN3O4 — CID 143229002

IUPAC(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cc2ccccc2cc1NC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C25H26ClN3O4/c1-3-15(2)23(24(31)32)29-22(30)14-18-12-16-8-4-5-9-17(16)13-21(18)28-25(33)27-20-11-7-6-10-19(20)26/h4-13,15,23H,3,14H2,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)/t15-,23-/m0/s1
InChIKeyNZEGBKQKTDFCED-WNSKOXEYSA-N
MW467.95 g/mol
LogP5.30
Rot. Bonds8

About (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 143229002) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID143229002
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cc2ccccc2cc1NC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C25H26ClN3O4/c1-3-15(2)23(24(31)32)29-22(30)14-18-12-16-8-4-5-9-17(16)13-21(18)28-25(33)27-20-11-7-6-10-19(20)26/h4-13,15,23H,3,14H2,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)/t15-,23-/m0/s1
InChIKeyNZEGBKQKTDFCED-WNSKOXEYSA-N
XLogP5.30
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid (CID 143229002) is (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1cc2ccccc2cc1NC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is NZEGBKQKTDFCED-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-3-15(2)23(24(31)32)29-22(30)14-18-12-16-8-4-5-9-17(16)13-21(18)28-25(33)27-20-11-7-6-10-19(20)26/h4-13,15,23H,3,14H2,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)/t15-,23-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 467.95 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 143229002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).