2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid

C22H30N2O10 — CID 18476927

IUPAC2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid
SMILESCC(C)CC(CO)NC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H30N2O10/c1-12(2)9-14(11-25)23-20(29)16(24-17(26)7-8-18(27)28)10-13-3-5-15(6-4-13)34-19(21(30)31)22(32)33/h3-6,12,14,16,19,25H,7-11H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)
InChIKeyZYBMPHYTMWABDK-UHFFFAOYSA-N
MW482.49 g/mol
LogP0.02
Rot. Bonds15

About 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid

2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid (PubChem CID 18476927) has the molecular formula C22H30N2O10 and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid
PubChem CID18476927
Molecular FormulaC22H30N2O10
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid
SMILESCC(C)CC(CO)NC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H30N2O10/c1-12(2)9-14(11-25)23-20(29)16(24-17(26)7-8-18(27)28)10-13-3-5-15(6-4-13)34-19(21(30)31)22(32)33/h3-6,12,14,16,19,25H,7-11H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)
InChIKeyZYBMPHYTMWABDK-UHFFFAOYSA-N
XLogP0.02
TPSA199.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
2-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenoxy]propanedioic acid
CID 12968370
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 70540620
2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
CID 59878907
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951651
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid?
The IUPAC name of 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid (CID 18476927) is 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid.
What is the SMILES notation for 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid is CC(C)CC(CO)NC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid?
The InChIKey is ZYBMPHYTMWABDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O10/c1-12(2)9-14(11-25)23-20(29)16(24-17(26)7-8-18(27)28)10-13-3-5-15(6-4-13)34-19(21(30)31)22(32)33/h3-6,12,14,16,19,25H,7-11H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid?
2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid has a molecular weight of 482.49 g/mol, XLogP of 0.02, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid is sourced from PubChem (CID 18476927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).