(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C21H31FN4O6 — CID 139801956

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1cccc(F)c1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C21H31FN4O6/c1-11(2)8-15(18(28)26-17(12(3)4)20(30)31)24-19(29)16(10-27)25-21(32)23-14-7-5-6-13(22)9-14/h5-7,9,11-12,15-17,27H,8,10H2,1-4H3,(H,24,29)(H,26,28)(H,30,31)(H2,23,25,32)/t15-,16-,17-/m0/s1
InChIKeyITCQNNNQJDPDNR-ULQDDVLXSA-N
MW454.50 g/mol
LogP1.06
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 139801956) has the molecular formula C21H31FN4O6 and a molecular weight of 454.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID139801956
Molecular FormulaC21H31FN4O6
Molecular Weight454.50 g/mol
Exact Mass454.22
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1cccc(F)c1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C21H31FN4O6/c1-11(2)8-15(18(28)26-17(12(3)4)20(30)31)24-19(29)16(10-27)25-21(32)23-14-7-5-6-13(22)9-14/h5-7,9,11-12,15-17,27H,8,10H2,1-4H3,(H,24,29)(H,26,28)(H,30,31)(H2,23,25,32)/t15-,16-,17-/m0/s1
InChIKeyITCQNNNQJDPDNR-ULQDDVLXSA-N
XLogP1.06
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 139801988
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
2-[(3-fluorophenyl)carbamoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 71879025
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
(2S)-2-[(3-fluorophenyl)carbamoylamino]-N-phenylpropanamide
CID 95318688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 139801956) is (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1cccc(F)c1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ITCQNNNQJDPDNR-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H31FN4O6/c1-11(2)8-15(18(28)26-17(12(3)4)20(30)31)24-19(29)16(10-27)25-21(32)23-14-7-5-6-13(22)9-14/h5-7,9,11-12,15-17,27H,8,10H2,1-4H3,(H,24,29)(H,26,28)(H,30,31)(H2,23,25,32)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 454.50 g/mol, XLogP of 1.06, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 139801956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).