2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C18H31N2O12P — CID 138475725

IUPAC2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESCC(C)[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H31N2O12P/c1-10(2)11(16(24)25)5-7-14(21)19-12(17(26)27)4-3-9-32-33(30,31)20-13(18(28)29)6-8-15(22)23/h10-13H,3-9H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,20,30,31)/t11-,12+,13?/m1/s1
InChIKeyINHDDIMBYLETMS-OJRHAOMCSA-N
MW498.42 g/mol
LogP0.50
Rot. Bonds18

About 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 138475725) has the molecular formula C18H31N2O12P and a molecular weight of 498.42 g/mol. Its IUPAC name is 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID138475725
Molecular FormulaC18H31N2O12P
Molecular Weight498.42 g/mol
Exact Mass498.16
IUPAC Name2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESCC(C)[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C18H31N2O12P/c1-10(2)11(16(24)25)5-7-14(21)19-12(17(26)27)4-3-9-32-33(30,31)20-13(18(28)29)6-8-15(22)23/h10-13H,3-9H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,20,30,31)/t11-,12+,13?/m1/s1
InChIKeyINHDDIMBYLETMS-OJRHAOMCSA-N
XLogP0.50
TPSA236.86 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 50.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719824
(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
CID 163775891
(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
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
(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
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 88954827
(2S)-2-[[[(3S)-3-[[(4R)-4-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 126693667
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 138475725) is 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is CC(C)[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is INHDDIMBYLETMS-OJRHAOMCSA-N. The full InChI is InChI=1S/C18H31N2O12P/c1-10(2)11(16(24)25)5-7-14(21)19-12(17(26)27)4-3-9-32-33(30,31)20-13(18(28)29)6-8-15(22)23/h10-13H,3-9H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,20,30,31)/t11-,12+,13?/m1/s1.
What are the key properties of 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 498.42 g/mol, XLogP of 0.50, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 138475725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).