(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

C16H29N3O6 — CID 145456420

IUPAC(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H29N3O6/c1-8(2)7-10(17)14(22)18-11(5-6-12(20)21)15(23)19-13(9(3)4)16(24)25/h8-11,13H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,13-/m0/s1
InChIKeyHVJVUYQWFYMGJS-GVXVVHGQSA-N
MW359.42 g/mol
LogP-0.07
Rot. Bonds11

About (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid (PubChem CID 145456420) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
PubChem CID145456420
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H29N3O6/c1-8(2)7-10(17)14(22)18-11(5-6-12(20)21)15(23)19-13(9(3)4)16(24)25/h8-11,13H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,13-/m0/s1
InChIKeyHVJVUYQWFYMGJS-GVXVVHGQSA-N
XLogP-0.07
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 22704159
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264659
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263867
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 145453582
5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18306386
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175958851
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25062888
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 10123694

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid (CID 145456420) is (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?
The InChIKey is HVJVUYQWFYMGJS-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-8(2)7-10(17)14(22)18-11(5-6-12(20)21)15(23)19-13(9(3)4)16(24)25/h8-11,13H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,13-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid has a molecular weight of 359.42 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145456420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).