2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid

C16H22N2O4 — CID 96552250

IUPAC2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c19-15(20)10-17-13-8-4-5-9-14(13)18-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,18,21)(H,19,20)/t13-,14+/m1/s1
InChIKeyLISLRYFKTCKXTM-KGLIPLIRSA-N
MW306.36 g/mol
LogP1.90
Rot. Bonds6

About 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid

2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid (PubChem CID 96552250) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
PubChem CID96552250
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c19-15(20)10-17-13-8-4-5-9-14(13)18-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,18,21)(H,19,20)/t13-,14+/m1/s1
InChIKeyLISLRYFKTCKXTM-KGLIPLIRSA-N
XLogP1.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1R,2S)-2-phenylselanylcyclohexyl]carbamate
CID 10834125
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1R,2R)-2-(benzhydrylamino)cyclobutyl]carbamate
CID 10992678

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid (CID 96552250) is 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid is O=C(O)CN[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
The InChIKey is LISLRYFKTCKXTM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-15(20)10-17-13-8-4-5-9-14(13)18-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,18,21)(H,19,20)/t13-,14+/m1/s1.
What are the key properties of 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid?
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 96552250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).