(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid

C28H29ClN2O5 — CID 67277914

IUPAC(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC(C)Oc1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccccc3)cc2)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C28H29ClN2O5/c1-17(2)36-25-14-11-21(16-23(25)29)27(33)31-24(18(3)28(34)35)15-19-9-12-22(13-10-19)30-26(32)20-7-5-4-6-8-20/h4-14,16-18,24H,15H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t18?,24-/m0/s1
InChIKeyZSWBAHTVDXQPOX-LUTIACGYSA-N
MW509.00 g/mol
LogP5.44
Rot. Bonds10

About (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid

(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 67277914) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID67277914
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC(C)Oc1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccccc3)cc2)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C28H29ClN2O5/c1-17(2)36-25-14-11-21(16-23(25)29)27(33)31-24(18(3)28(34)35)15-19-9-12-22(13-10-19)30-26(32)20-7-5-4-6-8-20/h4-14,16-18,24H,15H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t18?,24-/m0/s1
InChIKeyZSWBAHTVDXQPOX-LUTIACGYSA-N
XLogP5.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid with MolForge

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Related Compounds

3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 163497823
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
CID 71194269
CID 71194269
4-amino-N-(3-chloro-4-propan-2-yloxyphenyl)benzamide
CID 43712010
N-[4-[[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamoyl]phenyl]benzamide
CID 2210922
N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17355526
3-chloro-N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 11611586
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-N-[1-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 163499493
[2-chloro-4-[[4-(2-methylpropyl)phenyl]carbamoyl]phenyl]boronic acid
CID 134068214
4-benzamido-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683129

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid (CID 67277914) is (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid is CC(C)Oc1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccccc3)cc2)C(C)C(=O)O)cc1Cl.
What is the InChIKey of (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is ZSWBAHTVDXQPOX-LUTIACGYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-17(2)36-25-14-11-21(16-23(25)29)27(33)31-24(18(3)28(34)35)15-19-9-12-22(13-10-19)30-26(32)20-7-5-4-6-8-20/h4-14,16-18,24H,15H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t18?,24-/m0/s1.
What are the key properties of (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid?
(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 509.00 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 67277914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).