2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid

C21H21ClN2O6 — CID 22888788

IUPAC2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(=O)N2CCOCC2)cc1)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O6/c22-17-4-2-1-3-16(17)19(25)23-18(20(26)27)13-14-5-7-15(8-6-14)30-21(28)24-9-11-29-12-10-24/h1-8,18H,9-13H2,(H,23,25)(H,26,27)
InChIKeyVQDNQKFNPZWRCP-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.60
Rot. Bonds6

About 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid

2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid (PubChem CID 22888788) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
PubChem CID22888788
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(=O)N2CCOCC2)cc1)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O6/c22-17-4-2-1-3-16(17)19(25)23-18(20(26)27)13-14-5-7-15(8-6-14)30-21(28)24-9-11-29-12-10-24/h1-8,18H,9-13H2,(H,23,25)(H,26,27)
InChIKeyVQDNQKFNPZWRCP-UHFFFAOYSA-N
XLogP2.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(morpholine-4-carbonyloxy)phenyl]-2-(naphthalene-2-carbonylamino)propanoic acid
CID 11532446
ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
CID 21018848
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
CID 143139786
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid
CID 59916096
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11261395

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid (CID 22888788) is 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid is O=C(NC(Cc1ccc(OC(=O)N2CCOCC2)cc1)C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid?
The InChIKey is VQDNQKFNPZWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c22-17-4-2-1-3-16(17)19(25)23-18(20(26)27)13-14-5-7-15(8-6-14)30-21(28)24-9-11-29-12-10-24/h1-8,18H,9-13H2,(H,23,25)(H,26,27).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid?
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid has a molecular weight of 432.86 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 22888788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).