benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate

C19H27N3O5 — CID 134135884

IUPACbenzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESC/C(=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H27N3O5/c1-13(2)10-17(18(23)20-14(3)11-15(4)22(25)26)21-19(24)27-12-16-8-6-5-7-9-16/h5-9,11,13-14,17H,10,12H2,1-4H3,(H,20,23)(H,21,24)/b15-11+/t14-,17-/m0/s1
InChIKeyKFYDVJKZUGQPIC-GZHMMJFJSA-N
MW377.44 g/mol
LogP3.01
Rot. Bonds9

About benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 134135884) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID134135884
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESC/C(=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H27N3O5/c1-13(2)10-17(18(23)20-14(3)11-15(4)22(25)26)21-19(24)27-12-16-8-6-5-7-9-16/h5-9,11,13-14,17H,10,12H2,1-4H3,(H,20,23)(H,21,24)/b15-11+/t14-,17-/m0/s1
InChIKeyKFYDVJKZUGQPIC-GZHMMJFJSA-N
XLogP3.01
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(1S)-1-{[(2S)-4-methoxy-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 134135884) is benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate is C/C(=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is KFYDVJKZUGQPIC-GZHMMJFJSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13(2)10-17(18(23)20-14(3)11-15(4)22(25)26)21-19(24)27-12-16-8-6-5-7-9-16/h5-9,11,13-14,17H,10,12H2,1-4H3,(H,20,23)(H,21,24)/b15-11+/t14-,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(E,2S)-4-nitropent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 134135884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).