methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate

C16H24N6O5 — CID 135996673

IUPACmethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H24N6O5/c1-27-15(24)13(8-5-9-19-16(18)21-22(25)26)20-14(23)12(17)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13+/m1/s1
InChIKeyDRSRVBDYFUDJCK-OLZOCXBDSA-N
MW380.41 g/mol
LogP-0.91
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 135996673) has the molecular formula C16H24N6O5 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
PubChem CID135996673
Molecular FormulaC16H24N6O5
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Namemethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H24N6O5/c1-27-15(24)13(8-5-9-19-16(18)21-22(25)26)20-14(23)12(17)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13+/m1/s1
InChIKeyDRSRVBDYFUDJCK-OLZOCXBDSA-N
XLogP-0.91
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996674
(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
CID 173193466
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 176769001
2-amino-6-(diaminomethylideneamino)-N-[(2R)-1-phenylpropan-2-yl]hexanamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-N'-nitrocarbamimidoyl]amino]hexanoic acid;(2R)-1-phenylpropan-2-amine
CID 172937462

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 135996673) is methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
The InChIKey is DRSRVBDYFUDJCK-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N6O5/c1-27-15(24)13(8-5-9-19-16(18)21-22(25)26)20-14(23)12(17)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 380.41 g/mol, XLogP of -0.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 135996673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).