(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C16H28N4O7 — CID 145455406

IUPAC(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C16H28N4O7/c1-3-8(2)13(20-14(24)9(17)4-7-12(22)23)15(25)19-10(16(26)27)5-6-11(18)21/h8-10,13H,3-7,17H2,1-2H3,(H2,18,21)(H,19,25)(H,20,24)(H,22,23)(H,26,27)/t8-,9-,10-,13-/m0/s1
InChIKeyWVYJNPCWJYBHJG-YVNDNENWSA-N
MW388.42 g/mol
LogP-1.46
Rot. Bonds13

About (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145455406) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID145455406
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C16H28N4O7/c1-3-8(2)13(20-14(24)9(17)4-7-12(22)23)15(25)19-10(16(26)27)5-6-11(18)21/h8-10,13H,3-7,17H2,1-2H3,(H2,18,21)(H,19,25)(H,20,24)(H,22,23)(H,26,27)/t8-,9-,10-,13-/m0/s1
InChIKeyWVYJNPCWJYBHJG-YVNDNENWSA-N
XLogP-1.46
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263836
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18484539
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18480442
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18478549
4-amino-5-[[5-amino-1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265016
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18480400
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480563
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18305995
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 145455406) is (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WVYJNPCWJYBHJG-YVNDNENWSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-3-8(2)13(20-14(24)9(17)4-7-12(22)23)15(25)19-10(16(26)27)5-6-11(18)21/h8-10,13H,3-7,17H2,1-2H3,(H2,18,21)(H,19,25)(H,20,24)(H,22,23)(H,26,27)/t8-,9-,10-,13-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 388.42 g/mol, XLogP of -1.46, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).