benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H26N4O5 — CID 59101235

IUPACbenzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)N/C=C(\NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C19H26N4O5/c1-12(2)9-15(18(26)22-16(17(20)25)10-21-13(3)24)23-19(27)28-11-14-7-5-4-6-8-14/h4-8,10,12,15H,9,11H2,1-3H3,(H2,20,25)(H,21,24)(H,22,26)(H,23,27)/b16-10-/t15-/m0/s1
InChIKeyRBHFKIPAXUVOCN-HEUOVEHFSA-N
MW390.44 g/mol
LogP0.91
Rot. Bonds9

About benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 59101235) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID59101235
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Namebenzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)N/C=C(\NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C19H26N4O5/c1-12(2)9-15(18(26)22-16(17(20)25)10-21-13(3)24)23-19(27)28-11-14-7-5-4-6-8-14/h4-8,10,12,15H,9,11H2,1-3H3,(H2,20,25)(H,21,24)(H,22,26)(H,23,27)/b16-10-/t15-/m0/s1
InChIKeyRBHFKIPAXUVOCN-HEUOVEHFSA-N
XLogP0.91
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pent-2-enoate
CID 102292600
benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90772429
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-1-oxopentan-2-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 73014185
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 59101235) is benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(=O)N/C=C(\NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is RBHFKIPAXUVOCN-HEUOVEHFSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-12(2)9-15(18(26)22-16(17(20)25)10-21-13(3)24)23-19(27)28-11-14-7-5-4-6-8-14/h4-8,10,12,15H,9,11H2,1-3H3,(H2,20,25)(H,21,24)(H,22,26)(H,23,27)/b16-10-/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 390.44 g/mol, XLogP of 0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59101235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).