(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid

C13H18N4O4 — CID 146472259

IUPAC(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N4O4/c14-12(15)16-8-4-7-10(11(18)19)17-13(20)21-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H,18,19)(H4,14,15,16)/t10-/m0/s1
InChIKeyPICLQMMVYOHKJZ-JTQLQIEISA-N
MW294.31 g/mol
LogP0.28
Rot. Bonds7

About (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid (PubChem CID 146472259) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
PubChem CID146472259
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N4O4/c14-12(15)16-8-4-7-10(11(18)19)17-13(20)21-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H,18,19)(H4,14,15,16)/t10-/m0/s1
InChIKeyPICLQMMVYOHKJZ-JTQLQIEISA-N
XLogP0.28
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 134256760

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid (CID 146472259) is (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid?
The InChIKey is PICLQMMVYOHKJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O4/c14-12(15)16-8-4-7-10(11(18)19)17-13(20)21-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H,18,19)(H4,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 146472259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).