(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid

C11H14N4O3 — CID 70415921

IUPAC(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
SMILESCC(=O)N[C@@H](C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C11H14N4O3/c1-6(16)14-9(10(17)18)7-3-2-4-8(5-7)15-11(12)13/h2-5,9H,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t9-/m1/s1
InChIKeyWMBQMHYYMQTKRS-SECBINFHSA-N
MW250.26 g/mol
LogP-0.15
Rot. Bonds4

About (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid

(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid (PubChem CID 70415921) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
PubChem CID70415921
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
SMILESCC(=O)N[C@@H](C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C11H14N4O3/c1-6(16)14-9(10(17)18)7-3-2-4-8(5-7)15-11(12)13/h2-5,9H,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t9-/m1/s1
InChIKeyWMBQMHYYMQTKRS-SECBINFHSA-N
XLogP-0.15
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 10171753
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
CID 91619584
2-acetamido-2-(3-chlorophenyl)acetamide
CID 121264323
(2S)-2-acetamido-2-(4-aminophenyl)acetic acid
CID 14037276
3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
CID 70210638
N'-[3-(1-hydroxyethyl)phenyl]ethanimidamide
CID 10729965
2-acetamido-2-(3,5-dimethylphenyl)acetic acid
CID 63702397
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
methyl 2-acetamido-2-(3-fluorophenyl)acetate
CID 116860635
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
CID 10195795
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
The IUPAC name of (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid (CID 70415921) is (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
The canonical SMILES for (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid is CC(=O)N[C@@H](C(=O)O)c1cccc(N=C(N)N)c1.
What is the InChIKey of (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
The InChIKey is WMBQMHYYMQTKRS-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-6(16)14-9(10(17)18)7-3-2-4-8(5-7)15-11(12)13/h2-5,9H,1H3,(H,14,16)(H,17,18)(H4,12,13,15)/t9-/m1/s1.
What are the key properties of (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid has a molecular weight of 250.26 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid is sourced from PubChem (CID 70415921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).