benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate

C20H31N3O3 — CID 66564953

IUPACbenzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C)C1CCCCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-14(2)18(21)19(24)23(3)17-12-8-7-11-16(17)22-20(25)26-13-15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,7-8,11-13,21H2,1-3H3,(H,22,25)/t16?,17?,18-/m0/s1
InChIKeyNVXKATFIIOIHNA-ABHNRTSZSA-N
MW361.49 g/mol
LogP2.67
Rot. Bonds6

About benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate

benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate (PubChem CID 66564953) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
PubChem CID66564953
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namebenzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C)C1CCCCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-14(2)18(21)19(24)23(3)17-12-8-7-11-16(17)22-20(25)26-13-15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,7-8,11-13,21H2,1-3H3,(H,22,25)/t16?,17?,18-/m0/s1
InChIKeyNVXKATFIIOIHNA-ABHNRTSZSA-N
XLogP2.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
CID 77143795
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate
CID 96552577
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554298
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1R,2R)-2-[2-aminoethyl(cyclopropyl)amino]cyclohexyl]carbamate
CID 96552360
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 96552117
2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 121226052
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate (CID 66564953) is benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate is CC(C)[C@H](N)C(=O)N(C)C1CCCCC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate?
The InChIKey is NVXKATFIIOIHNA-ABHNRTSZSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)18(21)19(24)23(3)17-12-8-7-11-16(17)22-20(25)26-13-15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,7-8,11-13,21H2,1-3H3,(H,22,25)/t16?,17?,18-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate?
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 66564953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).