3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid

C25H35ClN4O7 — CID 89108822

IUPAC3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid
SMILESCCC(C(=O)NC(C=O)CC(=O)O)N(CC)C(=O)C(NC(=O)c1ccc(NC(C)=O)cc1Cl)C(C)(C)C
InChIInChI=1S/C25H35ClN4O7/c1-7-19(23(36)28-16(13-31)12-20(33)34)30(8-2)24(37)21(25(4,5)6)29-22(35)17-10-9-15(11-18(17)26)27-14(3)32/h9-11,13,16,19,21H,7-8,12H2,1-6H3,(H,27,32)(H,28,36)(H,29,35)(H,33,34)
InChIKeyVPXOEJCDADHXNF-UHFFFAOYSA-N
MW539.03 g/mol
LogP2.23
Rot. Bonds12

About 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid

3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid (PubChem CID 89108822) has the molecular formula C25H35ClN4O7 and a molecular weight of 539.03 g/mol. Its IUPAC name is 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid
PubChem CID89108822
Molecular FormulaC25H35ClN4O7
Molecular Weight539.03 g/mol
Exact Mass538.22
IUPAC Name3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid
SMILESCCC(C(=O)NC(C=O)CC(=O)O)N(CC)C(=O)C(NC(=O)c1ccc(NC(C)=O)cc1Cl)C(C)(C)C
InChIInChI=1S/C25H35ClN4O7/c1-7-19(23(36)28-16(13-31)12-20(33)34)30(8-2)24(37)21(25(4,5)6)29-22(35)17-10-9-15(11-18(17)26)27-14(3)32/h9-11,13,16,19,21H,7-8,12H2,1-6H3,(H,27,32)(H,28,36)(H,29,35)(H,33,34)
InChIKeyVPXOEJCDADHXNF-UHFFFAOYSA-N
XLogP2.23
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
CID 87185308
3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89108823
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 11214372
(3S)-3-[[(4S)-2-[(2S)-2-[(4-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
CID 59294601
3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid
CID 143102855
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
CID 119712534
2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
CID 91254487
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
2-chloro-4-(diethylcarbamoylamino)-N-methylbenzamide
CID 47325825
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid?
The IUPAC name of 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid (CID 89108822) is 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid is CCC(C(=O)NC(C=O)CC(=O)O)N(CC)C(=O)C(NC(=O)c1ccc(NC(C)=O)cc1Cl)C(C)(C)C.
What is the InChIKey of 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid?
The InChIKey is VPXOEJCDADHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O7/c1-7-19(23(36)28-16(13-31)12-20(33)34)30(8-2)24(37)21(25(4,5)6)29-22(35)17-10-9-15(11-18(17)26)27-14(3)32/h9-11,13,16,19,21H,7-8,12H2,1-6H3,(H,27,32)(H,28,36)(H,29,35)(H,33,34).
What are the key properties of 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid?
3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid has a molecular weight of 539.03 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 89108822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).