(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C16H22N4O5 — CID 174681549

IUPAC(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCCOC(=O)N(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H22N4O5/c1-2-25-16(24)20(13(21)11-7-4-3-5-8-11)12(14(22)23)9-6-10-19-15(17)18/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,22,23)(H4,17,18,19)/t12-/m0/s1
InChIKeyWIJYZMQGOFHZGT-LBPRGKRZSA-N
MW350.38 g/mol
LogP0.79
Rot. Bonds8

About (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 174681549) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID174681549
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCCOC(=O)N(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H22N4O5/c1-2-25-16(24)20(13(21)11-7-4-3-5-8-11)12(14(22)23)9-6-10-19-15(17)18/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,22,23)(H4,17,18,19)/t12-/m0/s1
InChIKeyWIJYZMQGOFHZGT-LBPRGKRZSA-N
XLogP0.79
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 54002623
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
CID 67015262
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
2-[benzoyl(propanoyl)amino]-3-hydroxypropanoic acid
CID 70817401
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 174681549) is (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is CCOC(=O)N(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is WIJYZMQGOFHZGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-2-25-16(24)20(13(21)11-7-4-3-5-8-11)12(14(22)23)9-6-10-19-15(17)18/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,22,23)(H4,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 350.38 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 174681549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).