2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane

C18H23N3O4 — CID 177058241

IUPAC2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane
SMILESCC.Nc1ccccc1NC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H17N3O4.C2H6/c17-12-8-4-5-9-13(12)18-14(15(20)21)19-16(22)23-10-11-6-2-1-3-7-11;1-2/h1-9,14,18H,10,17H2,(H,19,22)(H,20,21);1-2H3
InChIKeyLFYRAECNRQIPQW-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.04
Rot. Bonds6

About 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane

2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane (PubChem CID 177058241) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane.

Molecular Properties

Compound Name2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane
PubChem CID177058241
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane
SMILESCC.Nc1ccccc1NC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H17N3O4.C2H6/c17-12-8-4-5-9-13(12)18-14(15(20)21)19-16(22)23-10-11-6-2-1-3-7-11;1-2/h1-9,14,18H,10,17H2,(H,19,22)(H,20,21);1-2H3
InChIKeyLFYRAECNRQIPQW-UHFFFAOYSA-N
XLogP3.04
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-(1-aminobutyl)carbamate
CID 3840640
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[2-(2-aminophenyl)phenyl]carbamate
CID 68787776

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane?
The IUPAC name of 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane (CID 177058241) is 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane.
What is the SMILES notation for 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane?
The canonical SMILES for 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane is CC.Nc1ccccc1NC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane?
The InChIKey is LFYRAECNRQIPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4.C2H6/c17-12-8-4-5-9-13(12)18-14(15(20)21)19-16(22)23-10-11-6-2-1-3-7-11;1-2/h1-9,14,18H,10,17H2,(H,19,22)(H,20,21);1-2H3.
What are the key properties of 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane?
2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane has a molecular weight of 345.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoanilino)-2-(phenylmethoxycarbonylamino)acetic acid;ethane is sourced from PubChem (CID 177058241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).