benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C17H24N4O3 — CID 50993974

IUPACbenzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C17H24N4O3/c1-5-13(2)15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-9-7-6-8-10-14/h6-10,13,15H,5,11H2,1-4H3,(H,19,23)/t13-,15-/m0/s1
InChIKeyKQYFHIPAAHRARB-ZFWWWQNUSA-N
MW332.40 g/mol
LogP2.11
Rot. Bonds7

About benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 50993974) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID50993974
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Namebenzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C17H24N4O3/c1-5-13(2)15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-9-7-6-8-10-14/h6-10,13,15H,5,11H2,1-4H3,(H,19,23)/t13-,15-/m0/s1
InChIKeyKQYFHIPAAHRARB-ZFWWWQNUSA-N
XLogP2.11
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55938735
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate
CID 70364740
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 50993974) is benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KQYFHIPAAHRARB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-5-13(2)15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-9-7-6-8-10-14/h6-10,13,15H,5,11H2,1-4H3,(H,19,23)/t13-,15-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 50993974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).