(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C16H23N3O5 — CID 122099951

IUPAC(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NC(=O)Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-4-10(2)14(15(21)22)17-9-13(20)19-16(23)18-11-5-7-12(24-3)8-6-11/h5-8,10,14,17H,4,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)/t10-,14-/m0/s1
InChIKeyRILNKTSSWOOKRC-HZMBPMFUSA-N
MW337.38 g/mol
LogP1.43
Rot. Bonds8

About (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099951) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099951
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NC(=O)Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-4-10(2)14(15(21)22)17-9-13(20)19-16(23)18-11-5-7-12(24-3)8-6-11/h5-8,10,14,17H,4,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)/t10-,14-/m0/s1
InChIKeyRILNKTSSWOOKRC-HZMBPMFUSA-N
XLogP1.43
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099897
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
CID 122100242
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 18137531
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
1,3-bis(4-methoxyphenyl)urea
CID 139045428
2,3-dimethylpentyl N-(4-methoxyphenyl)carbamate
CID 155404047
2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61328482
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099951) is (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)NC(=O)Nc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is RILNKTSSWOOKRC-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-4-10(2)14(15(21)22)17-9-13(20)19-16(23)18-11-5-7-12(24-3)8-6-11/h5-8,10,14,17H,4,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).