benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride

C17H28ClN3O3 — CID 44512972

IUPACbenzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN.Cl
InChIInChI=1S/C17H27N3O3.ClH/c1-13(2)11-15(16(21)19-10-6-9-18)20-17(22)23-12-14-7-4-3-5-8-14;/h3-5,7-8,13,15H,6,9-12,18H2,1-2H3,(H,19,21)(H,20,22);1H/t15-;/m0./s1
InChIKeyQUFDHWCDMSRLIX-RSAXXLAASA-N
MW357.88 g/mol
LogP2.21
Rot. Bonds9

About benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride

benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride (PubChem CID 44512972) has the molecular formula C17H28ClN3O3 and a molecular weight of 357.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
PubChem CID44512972
Molecular FormulaC17H28ClN3O3
Molecular Weight357.88 g/mol
Exact Mass357.18
IUPAC Namebenzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN.Cl
InChIInChI=1S/C17H27N3O3.ClH/c1-13(2)11-15(16(21)19-10-6-9-18)20-17(22)23-12-14-7-4-3-5-8-14;/h3-5,7-8,13,15H,6,9-12,18H2,1-2H3,(H,19,21)(H,20,22);1H/t15-;/m0./s1
InChIKeyQUFDHWCDMSRLIX-RSAXXLAASA-N
XLogP2.21
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54472548
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride (CID 44512972) is benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN.Cl.
What is the InChIKey of benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The InChIKey is QUFDHWCDMSRLIX-RSAXXLAASA-N. The full InChI is InChI=1S/C17H27N3O3.ClH/c1-13(2)11-15(16(21)19-10-6-9-18)20-17(22)23-12-14-7-4-3-5-8-14;/h3-5,7-8,13,15H,6,9-12,18H2,1-2H3,(H,19,21)(H,20,22);1H/t15-;/m0./s1.
What are the key properties of benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride has a molecular weight of 357.88 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 44512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).