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

C19H28N2O4 — CID 124859504

IUPAC2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-14(2)21(12-18(22)23)17-11-7-6-10-16(17)20-19(24)25-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,20,24)(H,22,23)/t16-,17+/m1/s1
InChIKeyBBTKRAJQHIVCAQ-SJORKVTESA-N
MW348.44 g/mol
LogP3.02
Rot. Bonds7

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

2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid (PubChem CID 124859504) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
PubChem CID124859504
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-14(2)21(12-18(22)23)17-11-7-6-10-16(17)20-19(24)25-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,20,24)(H,22,23)/t16-,17+/m1/s1
InChIKeyBBTKRAJQHIVCAQ-SJORKVTESA-N
XLogP3.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate
CID 96552577
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
benzyl N-[(1R,2R)-2-[2-aminoethyl(cyclopropyl)amino]cyclohexyl]carbamate
CID 96552360
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 121226052
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 96552117
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 66567293

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid (CID 124859504) is 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid?
The InChIKey is BBTKRAJQHIVCAQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14(2)21(12-18(22)23)17-11-7-6-10-16(17)20-19(24)25-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,20,24)(H,22,23)/t16-,17+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid?
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 124859504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).