(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid

C21H22ClFN2O4 — CID 99781231

IUPAC(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H22ClFN2O4/c1-12(2)18(25-19(26)15-5-3-4-6-16(15)22)20(27)24-17(21(28)29)11-13-7-9-14(23)10-8-13/h3-10,12,17-18H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+/m0/s1
InChIKeyOIUZQONJCQCSFJ-ZWKOTPCHSA-N
MW420.87 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 99781231) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID99781231
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H22ClFN2O4/c1-12(2)18(25-19(26)15-5-3-4-6-16(15)22)20(27)24-17(21(28)29)11-13-7-9-14(23)10-8-13/h3-10,12,17-18H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+/m0/s1
InChIKeyOIUZQONJCQCSFJ-ZWKOTPCHSA-N
XLogP3.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
CID 120694188
(2R)-2-[[2-[4-[(2S)-2-carboxy-2-[(2-chlorobenzoyl)amino]ethyl]phenyl]phenyl]methylamino]-3-methylbutanoic acid
CID 59916136
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
2-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 2712751
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 126748608
3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)-2-phenylacetyl]amino]propanoic acid
CID 155171058
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 99781231) is (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid is CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is OIUZQONJCQCSFJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-12(2)18(25-19(26)15-5-3-4-6-16(15)22)20(27)24-17(21(28)29)11-13-7-9-14(23)10-8-13/h3-10,12,17-18H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 420.87 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 99781231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).