(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine

C17H31N3O2S — CID 87933556

IUPAC(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine
SMILESCC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)O.NCCc1ccccc1
InChIInChI=1S/C9H20N2O2S.C8H11N/c1-3-6(2)8(9(12)13)11-4-7(10)5-14;9-7-6-8-4-2-1-3-5-8/h6-8,11,14H,3-5,10H2,1-2H3,(H,12,13);1-5H,6-7,9H2/t6-,7+,8-;/m0./s1
InChIKeyYNGPQZFTOSRPNM-CZEXFEQNSA-N
MW341.52 g/mol
LogP1.52
Rot. Bonds9

About (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine

(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine (PubChem CID 87933556) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine.

Molecular Properties

Compound Name(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine
PubChem CID87933556
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine
SMILESCC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)O.NCCc1ccccc1
InChIInChI=1S/C9H20N2O2S.C8H11N/c1-3-6(2)8(9(12)13)11-4-7(10)5-14;9-7-6-8-4-2-1-3-5-8/h6-8,11,14H,3-5,10H2,1-2H3,(H,12,13);1-5H,6-7,9H2/t6-,7+,8-;/m0./s1
InChIKeyYNGPQZFTOSRPNM-CZEXFEQNSA-N
XLogP1.52
TPSA101.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide
CID 10021769
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18220007
(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid
CID 124518155
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18260740
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 56664851
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18259802
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 174331402
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine?
The IUPAC name of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine (CID 87933556) is (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine.
What is the SMILES notation for (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine?
The canonical SMILES for (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine is CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)O.NCCc1ccccc1.
What is the InChIKey of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine?
The InChIKey is YNGPQZFTOSRPNM-CZEXFEQNSA-N. The full InChI is InChI=1S/C9H20N2O2S.C8H11N/c1-3-6(2)8(9(12)13)11-4-7(10)5-14;9-7-6-8-4-2-1-3-5-8/h6-8,11,14H,3-5,10H2,1-2H3,(H,12,13);1-5H,6-7,9H2/t6-,7+,8-;/m0./s1.
What are the key properties of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine?
(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine has a molecular weight of 341.52 g/mol, XLogP of 1.52, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine is sourced from PubChem (CID 87933556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).