(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

C17H23ClN2O7 — CID 44582622

IUPAC(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCCCl)cc(OC)c1OC
InChIInChI=1S/C17H23ClN2O7/c1-25-12-8-10(9-13(26-2)15(12)27-3)16(23)20-11(4-5-14(21)22)17(24)19-7-6-18/h8-9,11H,4-7H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t11-/m1/s1
InChIKeyHSLSHFAHKZFSOL-LLVKDONJSA-N
MW402.83 g/mol
LogP1.03
Rot. Bonds11

About (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (PubChem CID 44582622) has the molecular formula C17H23ClN2O7 and a molecular weight of 402.83 g/mol. Its IUPAC name is (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
PubChem CID44582622
Molecular FormulaC17H23ClN2O7
Molecular Weight402.83 g/mol
Exact Mass402.12
IUPAC Name(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCCCl)cc(OC)c1OC
InChIInChI=1S/C17H23ClN2O7/c1-25-12-8-10(9-13(26-2)15(12)27-3)16(23)20-11(4-5-14(21)22)17(24)19-7-6-18/h8-9,11H,4-7H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t11-/m1/s1
InChIKeyHSLSHFAHKZFSOL-LLVKDONJSA-N
XLogP1.03
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 53473177
(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 11421043
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
CID 61119501

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The IUPAC name of (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (CID 44582622) is (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCCCl)cc(OC)c1OC.
What is the InChIKey of (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The InChIKey is HSLSHFAHKZFSOL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23ClN2O7/c1-25-12-8-10(9-13(26-2)15(12)27-3)16(23)20-11(4-5-14(21)22)17(24)19-7-6-18/h8-9,11H,4-7H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t11-/m1/s1.
What are the key properties of (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid has a molecular weight of 402.83 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 44582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).