(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate

C10H20N2O4S — CID 71408310

IUPAC(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.O
InChIInChI=1S/C10H18N2O3S.H2O/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7;/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15);1H2/t7-,8-;/m0./s1
InChIKeyQCQOFAHXOLUXDN-WSZWBAFRSA-N
MW264.35 g/mol
LogP-0.76
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate

(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate (PubChem CID 71408310) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
PubChem CID71408310
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.O
InChIInChI=1S/C10H18N2O3S.H2O/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7;/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15);1H2/t7-,8-;/m0./s1
InChIKeyQCQOFAHXOLUXDN-WSZWBAFRSA-N
XLogP-0.76
TPSA109.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 18223642
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
CID 18223655
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
4-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 104901043
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 11505426
(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
2-[[(2S)-piperidine-2-carbonyl]amino]pentanoic acid
CID 103869509

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate (CID 71408310) is (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate is CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate?
The InChIKey is QCQOFAHXOLUXDN-WSZWBAFRSA-N. The full InChI is InChI=1S/C10H18N2O3S.H2O/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7;/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15);1H2/t7-,8-;/m0./s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate?
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate has a molecular weight of 264.35 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate is sourced from PubChem (CID 71408310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).