(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid

C10H14N2O2S — CID 88757586

IUPAC(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
SMILESNc1cc(C[C@H](N)C(=O)O)ccc1CS
InChIInChI=1S/C10H14N2O2S/c11-8-3-6(1-2-7(8)5-15)4-9(12)10(13)14/h1-3,9,15H,4-5,11-12H2,(H,13,14)/t9-/m0/s1
InChIKeyMSBZHTDKSLSEMJ-VIFPVBQESA-N
MW226.30 g/mol
LogP0.65
Rot. Bonds4

About (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid

(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid (PubChem CID 88757586) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
PubChem CID88757586
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
SMILESNc1cc(C[C@H](N)C(=O)O)ccc1CS
InChIInChI=1S/C10H14N2O2S/c11-8-3-6(1-2-7(8)5-15)4-9(12)10(13)14/h1-3,9,15H,4-5,11-12H2,(H,13,14)/t9-/m0/s1
InChIKeyMSBZHTDKSLSEMJ-VIFPVBQESA-N
XLogP0.65
TPSA89.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318
CID 170973569
CID 170973569
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid
CID 57259353
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid (CID 88757586) is (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid is Nc1cc(C[C@H](N)C(=O)O)ccc1CS.
What is the InChIKey of (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid?
The InChIKey is MSBZHTDKSLSEMJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O2S/c11-8-3-6(1-2-7(8)5-15)4-9(12)10(13)14/h1-3,9,15H,4-5,11-12H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid has a molecular weight of 226.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 88757586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).