benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride

C24H32ClN3O5 — CID 70414486

IUPACbenzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
SMILESC[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C24H31N3O5.ClH/c1-18(23(29)31-16-19-10-4-2-5-11-19)27-22(28)21(25)14-8-9-15-26-24(30)32-17-20-12-6-3-7-13-20;/h2-7,10-13,18,21H,8-9,14-17,25H2,1H3,(H,26,30)(H,27,28);1H/t18-,21+;/m1./s1
InChIKeyQOGZNNRNAWPABY-WKOQGQMTSA-N
MW477.99 g/mol
LogP3.08
Rot. Bonds12

About benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride

benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride (PubChem CID 70414486) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
PubChem CID70414486
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Namebenzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
SMILESC[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C24H31N3O5.ClH/c1-18(23(29)31-16-19-10-4-2-5-11-19)27-22(28)21(25)14-8-9-15-26-24(30)32-17-20-12-6-3-7-13-20;/h2-7,10-13,18,21H,8-9,14-17,25H2,1H3,(H,26,30)(H,27,28);1H/t18-,21+;/m1./s1
InChIKeyQOGZNNRNAWPABY-WKOQGQMTSA-N
XLogP3.08
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-[(5S)-5-amino-6-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]carbamate
CID 131711196
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride (CID 70414486) is benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride is C[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride?
The InChIKey is QOGZNNRNAWPABY-WKOQGQMTSA-N. The full InChI is InChI=1S/C24H31N3O5.ClH/c1-18(23(29)31-16-19-10-4-2-5-11-19)27-22(28)21(25)14-8-9-15-26-24(30)32-17-20-12-6-3-7-13-20;/h2-7,10-13,18,21H,8-9,14-17,25H2,1H3,(H,26,30)(H,27,28);1H/t18-,21+;/m1./s1.
What are the key properties of benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride?
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride has a molecular weight of 477.99 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 70414486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).