(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide

C20H31N3O4 — CID 23585936

IUPAC(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C20H31N3O4/c1-5-13(2)18(22-15(4)25)20(27)21-14(3)19(26)23-17(12-24)11-16-9-7-6-8-10-16/h6-10,13-14,17-18,24H,5,11-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t13-,14-,17-,18-/m0/s1
InChIKeyMYADRSXZVGTFHG-USJZOSNVSA-N
MW377.49 g/mol
LogP0.76
Rot. Bonds10

About (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 23585936) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID23585936
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C20H31N3O4/c1-5-13(2)18(22-15(4)25)20(27)21-14(3)19(26)23-17(12-24)11-16-9-7-6-8-10-16/h6-10,13-14,17-18,24H,5,11-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t13-,14-,17-,18-/m0/s1
InChIKeyMYADRSXZVGTFHG-USJZOSNVSA-N
XLogP0.76
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide (CID 23585936) is (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is MYADRSXZVGTFHG-USJZOSNVSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-13(2)18(22-15(4)25)20(27)21-14(3)19(26)23-17(12-24)11-16-9-7-6-8-10-16/h6-10,13-14,17-18,24H,5,11-12H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t13-,14-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 377.49 g/mol, XLogP of 0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 23585936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).