(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid

C23H41N4O12P — CID 163775891

IUPAC(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
SMILESCCCC(NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(C)=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H41N4O12P/c1-3-8-18(23(35)36)27-40(37,38)39-14-7-9-16(21(31)32)25-20(30)12-11-17(22(33)34)26-19(29)10-5-4-6-13-24-15(2)28/h16-18H,3-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)(H,31,32)(H,33,34)(H,35,36)(H2,27,37,38)/t16-,17-,18?/m0/s1
InChIKeyPKUKDHMYDRETIB-UBFHEZILSA-N
MW596.57 g/mol
LogP0.34
Rot. Bonds23

About (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid

(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid (PubChem CID 163775891) has the molecular formula C23H41N4O12P and a molecular weight of 596.57 g/mol. Its IUPAC name is (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
PubChem CID163775891
Molecular FormulaC23H41N4O12P
Molecular Weight596.57 g/mol
Exact Mass596.25
IUPAC Name(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
SMILESCCCC(NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(C)=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H41N4O12P/c1-3-8-18(23(35)36)27-40(37,38)39-14-7-9-16(21(31)32)25-20(30)12-11-17(22(33)34)26-19(29)10-5-4-6-13-24-15(2)28/h16-18H,3-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)(H,31,32)(H,33,34)(H,35,36)(H2,27,37,38)/t16-,17-,18?/m0/s1
InChIKeyPKUKDHMYDRETIB-UBFHEZILSA-N
XLogP0.34
TPSA257.76 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 50.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 168792982
(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719824
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138475725
2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 90447363
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid (CID 163775891) is (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid is CCCC(NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(C)=O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid?
The InChIKey is PKUKDHMYDRETIB-UBFHEZILSA-N. The full InChI is InChI=1S/C23H41N4O12P/c1-3-8-18(23(35)36)27-40(37,38)39-14-7-9-16(21(31)32)25-20(30)12-11-17(22(33)34)26-19(29)10-5-4-6-13-24-15(2)28/h16-18H,3-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)(H,31,32)(H,33,34)(H,35,36)(H2,27,37,38)/t16-,17-,18?/m0/s1.
What are the key properties of (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid?
(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid has a molecular weight of 596.57 g/mol, XLogP of 0.34, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163775891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).