(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid

C14H25N3O6 — CID 10640242

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H25N3O6/c1-5-9(12(20)17-11(7(2)3)14(22)23)16-13(21)10(6-18)15-8(4)19/h7,9-11,18H,5-6H2,1-4H3,(H,15,19)(H,16,21)(H,17,20)(H,22,23)/t9-,10-,11-/m0/s1
InChIKeyKZNYZWWOFXJQAB-DCAQKATOSA-N
MW331.37 g/mol
LogP-1.40
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid (PubChem CID 10640242) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
PubChem CID10640242
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H25N3O6/c1-5-9(12(20)17-11(7(2)3)14(22)23)16-13(21)10(6-18)15-8(4)19/h7,9-11,18H,5-6H2,1-4H3,(H,15,19)(H,16,21)(H,17,20)(H,22,23)/t9-,10-,11-/m0/s1
InChIKeyKZNYZWWOFXJQAB-DCAQKATOSA-N
XLogP-1.40
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid (CID 10640242) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid is CC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KZNYZWWOFXJQAB-DCAQKATOSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-5-9(12(20)17-11(7(2)3)14(22)23)16-13(21)10(6-18)15-8(4)19/h7,9-11,18H,5-6H2,1-4H3,(H,15,19)(H,16,21)(H,17,20)(H,22,23)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid has a molecular weight of 331.37 g/mol, XLogP of -1.40, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10640242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).