benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate

C18H21N3O3S — CID 90470498

IUPACbenzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
SMILESNNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O3S/c19-21-17(22)16(13-25-12-15-9-5-2-6-10-15)20-18(23)24-11-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyZABPBCXJNXYEJD-INIZCTEOSA-N
MW359.45 g/mol
LogP2.20
Rot. Bonds8

About benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate (PubChem CID 90470498) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
PubChem CID90470498
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namebenzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
SMILESNNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O3S/c19-21-17(22)16(13-25-12-15-9-5-2-6-10-15)20-18(23)24-11-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyZABPBCXJNXYEJD-INIZCTEOSA-N
XLogP2.20
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 87534404
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-hydrazinyl-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 20850459

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate (CID 90470498) is benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate is NNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate?
The InChIKey is ZABPBCXJNXYEJD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O3S/c19-21-17(22)16(13-25-12-15-9-5-2-6-10-15)20-18(23)24-11-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate has a molecular weight of 359.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90470498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).