[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid

C11H16N2O3 — CID 141107988

IUPAC[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid
SMILESCOc1ccc(NC[C@H](C)NC(=O)O)cc1
InChIInChI=1S/C11H16N2O3/c1-8(13-11(14)15)7-12-9-3-5-10(16-2)6-4-9/h3-6,8,12-13H,7H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyKPXFVBXJXRMXTD-QMMMGPOBSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid

[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid (PubChem CID 141107988) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid
PubChem CID141107988
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid
SMILESCOc1ccc(NC[C@H](C)NC(=O)O)cc1
InChIInChI=1S/C11H16N2O3/c1-8(13-11(14)15)7-12-9-3-5-10(16-2)6-4-9/h3-6,8,12-13H,7H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyKPXFVBXJXRMXTD-QMMMGPOBSA-N
XLogP1.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
CID 166759575
1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
CID 130268599
1-N,2-N-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 68527948
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
N-[(2S)-2-(2-fluorophenyl)propyl]-4-methoxyaniline
CID 135056223
2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
CID 105484472
N-[2-(4-methoxyanilino)ethyl]propanamide
CID 12709131
(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide
CID 69195604
2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
2-anilino-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 18197509

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid (CID 141107988) is [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid is COc1ccc(NC[C@H](C)NC(=O)O)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid?
The InChIKey is KPXFVBXJXRMXTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(13-11(14)15)7-12-9-3-5-10(16-2)6-4-9/h3-6,8,12-13H,7H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid?
[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid is sourced from PubChem (CID 141107988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).