(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C11H21N3O5 — CID 175795932

IUPAC(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES[2H]OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1/i/hD
InChIKeyBBBXWRGITSUJPB-ABCRIFFVSA-N
MW276.31 g/mol
LogP-1.12
Rot. Bonds10

About (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175795932) has the molecular formula C11H21N3O5 and a molecular weight of 276.31 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175795932
Molecular FormulaC11H21N3O5
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES[2H]OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1/i/hD
InChIKeyBBBXWRGITSUJPB-ABCRIFFVSA-N
XLogP-1.12
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 22697062
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 11000252
4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265061
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18264534
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18264118
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22696803
6-amino-2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18263363
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697075
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 22696823

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 175795932) is (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [2H]OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BBBXWRGITSUJPB-ABCRIFFVSA-N. The full InChI is InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1/i/hD.
What are the key properties of (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 276.31 g/mol, XLogP of -1.12, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175795932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).