(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid

C14H19N5O6 — CID 15157519

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19N5O6/c15-13(16)17-7-1-2-11(12(20)21)18-14(22)25-8-9-3-5-10(6-4-9)19(23)24/h3-6,11H,1-2,7-8H2,(H,18,22)(H,20,21)(H4,15,16,17)/t11-/m0/s1
InChIKeyAMKFUKMKVGMLAK-NSHDSACASA-N
MW353.34 g/mol
LogP0.33
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid (PubChem CID 15157519) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
PubChem CID15157519
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19N5O6/c15-13(16)17-7-1-2-11(12(20)21)18-14(22)25-8-9-3-5-10(6-4-9)19(23)24/h3-6,11H,1-2,7-8H2,(H,18,22)(H,20,21)(H4,15,16,17)/t11-/m0/s1
InChIKeyAMKFUKMKVGMLAK-NSHDSACASA-N
XLogP0.33
TPSA183.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.33
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 172873037
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid (CID 15157519) is (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The InChIKey is AMKFUKMKVGMLAK-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5O6/c15-13(16)17-7-1-2-11(12(20)21)18-14(22)25-8-9-3-5-10(6-4-9)19(23)24/h3-6,11H,1-2,7-8H2,(H,18,22)(H,20,21)(H4,15,16,17)/t11-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid has a molecular weight of 353.34 g/mol, XLogP of 0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 15157519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).