(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid

C9H11NO2S2 — CID 88617748

IUPAC(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(S)S
InChIInChI=1S/C9H11NO2S2/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyBDUGQGIXUUAVIW-QMMMGPOBSA-N
MW229.33 g/mol
LogP1.67
Rot. Bonds4

About (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid

(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid (PubChem CID 88617748) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
PubChem CID88617748
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(S)S
InChIInChI=1S/C9H11NO2S2/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyBDUGQGIXUUAVIW-QMMMGPOBSA-N
XLogP1.67
TPSA40.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid (CID 88617748) is (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(S)S.
What is the InChIKey of (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid?
The InChIKey is BDUGQGIXUUAVIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO2S2/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid?
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid has a molecular weight of 229.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 88617748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).