(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid

C20H29N3O4S — CID 7093739

IUPAC(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyBBSQDPDANYUDOP-IRXDYDNUSA-N
MW407.54 g/mol
LogP1.12
Rot. Bonds9

About (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 7093739) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID7093739
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
InChIKeyBBSQDPDANYUDOP-IRXDYDNUSA-N
XLogP1.12
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 7093739) is (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BBSQDPDANYUDOP-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 407.54 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7093739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).