(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid

C14H19ClN2O4 — CID 107316037

IUPAC(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid
SMILESCOCCCCNC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-21-9-5-4-8-16-14(20)17-12(13(18)19)10-6-2-3-7-11(10)15/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyXPQFEDRRSXQACC-GFCCVEGCSA-N
MW314.77 g/mol
LogP2.19
Rot. Bonds8

About (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid

(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid (PubChem CID 107316037) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid
PubChem CID107316037
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid
SMILESCOCCCCNC(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-21-9-5-4-8-16-14(20)17-12(13(18)19)10-6-2-3-7-11(10)15/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyXPQFEDRRSXQACC-GFCCVEGCSA-N
XLogP2.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid
CID 107316149
(2R)-2-(2-chlorophenyl)-2-(2-cyclopropylethylcarbamoylamino)acetic acid
CID 107316086
(2R)-2-(2-chlorophenyl)-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 107314887
(2R)-2-(2-chlorophenyl)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]acetic acid
CID 107316028
(2R)-2-(2-chlorophenyl)-2-(2-methylpentan-3-ylcarbamoylamino)acetic acid
CID 107316027
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
2-(4-methoxybutylamino)-2-phenylacetic acid
CID 104648437
2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 23397199
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
(2R)-2-(but-3-en-2-ylcarbamoylamino)-2-(2-chlorophenyl)acetic acid
CID 107316144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid (CID 107316037) is (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid is COCCCCNC(=O)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid?
The InChIKey is XPQFEDRRSXQACC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-21-9-5-4-8-16-14(20)17-12(13(18)19)10-6-2-3-7-11(10)15/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid?
(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid has a molecular weight of 314.77 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid is sourced from PubChem (CID 107316037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).