benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate

C15H23N3O4 — CID 89221237

IUPACbenzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate
SMILESCN(O)C(=O)C[C@@H](N)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H23N3O4/c1-18(21)14(19)10-13(16)8-5-9-17-15(20)22-11-12-6-3-2-4-7-12/h2-4,6-7,13,21H,5,8-11,16H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyKZUMSXQJMMFEJK-ZDUSSCGKSA-N
MW309.37 g/mol
LogP1.26
Rot. Bonds8

About benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate

benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate (PubChem CID 89221237) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate
PubChem CID89221237
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Namebenzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate
SMILESCN(O)C(=O)C[C@@H](N)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H23N3O4/c1-18(21)14(19)10-13(16)8-5-9-17-15(20)22-11-12-6-3-2-4-7-12/h2-4,6-7,13,21H,5,8-11,16H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyKZUMSXQJMMFEJK-ZDUSSCGKSA-N
XLogP1.26
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
2-phenylmethoxy-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67292704
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
CID 121286565
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate (CID 89221237) is benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate is CN(O)C(=O)C[C@@H](N)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate?
The InChIKey is KZUMSXQJMMFEJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-18(21)14(19)10-13(16)8-5-9-17-15(20)22-11-12-6-3-2-4-7-12/h2-4,6-7,13,21H,5,8-11,16H2,1H3,(H,17,20)/t13-/m0/s1.
What are the key properties of benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate?
benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-amino-6-[hydroxy(methyl)amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 89221237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).