(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate

C10H14N4O2 — CID 54398357

IUPAC(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate
SMILESNC(N)=NOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H14N4O2/c11-8(9(15)16-14-10(12)13)6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H4,12,13,14)/t8-/m0/s1
InChIKeyVLQDBUOJKPVRAC-QMMMGPOBSA-N
MW222.25 g/mol
LogP-0.71
Rot. Bonds4

About (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate

(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate (PubChem CID 54398357) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate
PubChem CID54398357
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate
SMILESNC(N)=NOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H14N4O2/c11-8(9(15)16-14-10(12)13)6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H4,12,13,14)/t8-/m0/s1
InChIKeyVLQDBUOJKPVRAC-QMMMGPOBSA-N
XLogP-0.71
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azido 2-amino-3-phenylpropanoate
CID 77211424
CID 175525029
CID 175525029
[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
CID 175759924
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate (CID 54398357) is (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate is NC(N)=NOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate?
The InChIKey is VLQDBUOJKPVRAC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N4O2/c11-8(9(15)16-14-10(12)13)6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H4,12,13,14)/t8-/m0/s1.
What are the key properties of (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate?
(diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate has a molecular weight of 222.25 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 54398357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).