(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid

C15H27N3O6 — CID 10831362

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)O
InChIInChI=1S/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1
InChIKeyPIIMMQFEWJJSRB-SRVKXCTJSA-N
MW345.40 g/mol
LogP-1.01
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid (PubChem CID 10831362) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
PubChem CID10831362
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)O
InChIInChI=1S/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1
InChIKeyPIIMMQFEWJJSRB-SRVKXCTJSA-N
XLogP-1.01
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18223989
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18743410
(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
CID 18659589
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 145459036
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18258784
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid (CID 10831362) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
The InChIKey is PIIMMQFEWJJSRB-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid has a molecular weight of 345.40 g/mol, XLogP of -1.01, 10 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]-4-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 10831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).