(2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide

C14H23N3OS — CID 42645511

IUPAC(2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1
InChIInChI=1S/C14H23N3OS/c1-19-8-7-13(16)14(18)17-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,15-16H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyAGXSAOAFQICGHJ-OLZOCXBDSA-N
MW281.43 g/mol
LogP0.75
Rot. Bonds8

About (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide (PubChem CID 42645511) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide
PubChem CID42645511
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name(2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1
InChIInChI=1S/C14H23N3OS/c1-19-8-7-13(16)14(18)17-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,15-16H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyAGXSAOAFQICGHJ-OLZOCXBDSA-N
XLogP0.75
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide (CID 42645511) is (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide?
The InChIKey is AGXSAOAFQICGHJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-19-8-7-13(16)14(18)17-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,15-16H2,1H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide has a molecular weight of 281.43 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-2-amino-3-phenylpropyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 42645511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).