(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid

C19H24ClNO6 — CID 90807664

IUPAC(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid
SMILESC#CCOCC(CCOCOCC)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H24ClNO6/c1-3-10-26-12-15(9-11-27-13-25-4-2)17(19(23)24)21-18(22)14-5-7-16(20)8-6-14/h1,5-8,15,17H,4,9-13H2,2H3,(H,21,22)(H,23,24)/t15?,17-/m1/s1
InChIKeyFYUOSRXWJZHAIU-OMOCHNIRSA-N
MW397.86 g/mol
LogP2.19
Rot. Bonds13

About (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid

(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid (PubChem CID 90807664) has the molecular formula C19H24ClNO6 and a molecular weight of 397.86 g/mol. Its IUPAC name is (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid
PubChem CID90807664
Molecular FormulaC19H24ClNO6
Molecular Weight397.86 g/mol
Exact Mass397.13
IUPAC Name(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid
SMILESC#CCOCC(CCOCOCC)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H24ClNO6/c1-3-10-26-12-15(9-11-27-13-25-4-2)17(19(23)24)21-18(22)14-5-7-16(20)8-6-14/h1,5-8,15,17H,4,9-13H2,2H3,(H,21,22)(H,23,24)/t15?,17-/m1/s1
InChIKeyFYUOSRXWJZHAIU-OMOCHNIRSA-N
XLogP2.19
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
N-(5-bromopentan-2-yl)-4-chlorobenzamide
CID 114316555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid?
The IUPAC name of (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid (CID 90807664) is (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid is C#CCOCC(CCOCOCC)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid?
The InChIKey is FYUOSRXWJZHAIU-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H24ClNO6/c1-3-10-26-12-15(9-11-27-13-25-4-2)17(19(23)24)21-18(22)14-5-7-16(20)8-6-14/h1,5-8,15,17H,4,9-13H2,2H3,(H,21,22)(H,23,24)/t15?,17-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid?
(2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid has a molecular weight of 397.86 g/mol, XLogP of 2.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorobenzoyl)amino]-5-(ethoxymethoxy)-3-(prop-2-ynoxymethyl)pentanoic acid is sourced from PubChem (CID 90807664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).