(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid

C8H17NO2S — CID 88802141

IUPAC(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
SMILESCC[C@H](C)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-3-6(2)9-7(4-5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
InChIKeyMYRODVOOOGTAIE-BQBZGAKWSA-N
MW191.30 g/mol
LogP1.15
Rot. Bonds6

About (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid

(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid (PubChem CID 88802141) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
PubChem CID88802141
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
SMILESCC[C@H](C)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-3-6(2)9-7(4-5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
InChIKeyMYRODVOOOGTAIE-BQBZGAKWSA-N
XLogP1.15
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylamino)-3-hydroxypropanoic acid
CID 79689063
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
2-(butan-2-ylamino)-3-methylbutanoic acid
CID 12837669
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
CID 175742522
(4S)-5-amino-4-(butan-2-ylamino)-5-oxopentanoic acid
CID 87360410
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
3-(butan-2-ylamino)-4-oxopentanoic acid
CID 82322638
(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
CID 122044614
2-(4-methoxybutan-2-ylamino)pentanoic acid
CID 65055472
2-(2-methylpentan-3-ylamino)pentanoic acid
CID 65055510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid (CID 88802141) is (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid is CC[C@H](C)N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid?
The InChIKey is MYRODVOOOGTAIE-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-6(2)9-7(4-5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid?
(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 88802141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).