(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C18H31N3O7 — CID 11795315

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](COC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H31N3O7/c1-9(2)7-13(16(24)21-15(10(3)4)18(26)27)20-17(25)14(19-11(5)22)8-28-12(6)23/h9-10,13-15H,7-8H2,1-6H3,(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyWDFXPVQRQMYMKA-KKUMJFAQSA-N
MW401.46 g/mol
LogP-0.19
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 11795315) has the molecular formula C18H31N3O7 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID11795315
Molecular FormulaC18H31N3O7
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](COC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H31N3O7/c1-9(2)7-13(16(24)21-15(10(3)4)18(26)27)20-17(25)14(19-11(5)22)8-28-12(6)23/h9-10,13-15H,7-8H2,1-6H3,(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyWDFXPVQRQMYMKA-KKUMJFAQSA-N
XLogP-0.19
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 11795315) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(=O)N[C@@H](COC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is WDFXPVQRQMYMKA-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H31N3O7/c1-9(2)7-13(16(24)21-15(10(3)4)18(26)27)20-17(25)14(19-11(5)22)8-28-12(6)23/h9-10,13-15H,7-8H2,1-6H3,(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 401.46 g/mol, XLogP of -0.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-acetyloxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11795315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).