(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid

C14H19NO4S — CID 10827861

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-11(12(16)17)9-20-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeyIBEVTCWKECBMJF-LLVKDONJSA-N
MW297.38 g/mol
LogP2.76
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid (PubChem CID 10827861) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
PubChem CID10827861
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-11(12(16)17)9-20-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeyIBEVTCWKECBMJF-LLVKDONJSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid (CID 10827861) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid is CC(C)(C)OC(=O)N[C@H](CSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
The InChIKey is IBEVTCWKECBMJF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-11(12(16)17)9-20-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 10827861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).