[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide

C15H18N3O7- — CID 163850695

IUPAC[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide
SMILES[NH-]c1ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H18N3O7/c16-9-3-1-8(2-4-9)7-11(14(23)24)18-15(25)17-10(13(21)22)5-6-12(19)20/h1-4,10-11,16H,5-7H2,(H,19,20)(H,21,22)(H,23,24)(H2,17,18,25)/q-1/t10-,11-/m0/s1
InChIKeyOUCIXXYDLNLFFD-QWRGUYRKSA-N
MW352.32 g/mol
LogP0.98
Rot. Bonds9

About [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide

[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide (PubChem CID 163850695) has the molecular formula C15H18N3O7- and a molecular weight of 352.32 g/mol. Its IUPAC name is [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide.

Molecular Properties

Compound Name[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide
PubChem CID163850695
Molecular FormulaC15H18N3O7-
Molecular Weight352.32 g/mol
Exact Mass352.12
IUPAC Name[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide
SMILES[NH-]c1ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H18N3O7/c16-9-3-1-8(2-4-9)7-11(14(23)24)18-15(25)17-10(13(21)22)5-6-12(19)20/h1-4,10-11,16H,5-7H2,(H,19,20)(H,21,22)(H,23,24)(H2,17,18,25)/q-1/t10-,11-/m0/s1
InChIKeyOUCIXXYDLNLFFD-QWRGUYRKSA-N
XLogP0.98
TPSA176.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
CID 89250867
(2S)-2-[[(1S)-1-carboxy-2-[4-(3-fluorobenzoyl)oxyphenyl]ethyl]carbamoylamino]pentanedioic acid
CID 59768735
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18218358
4-(2-aminopropanoylamino)-5-[[4-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234688
(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid
CID 159450605

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide?
The IUPAC name of [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide (CID 163850695) is [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide.
What is the SMILES notation for [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide?
The canonical SMILES for [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide is [NH-]c1ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide?
The InChIKey is OUCIXXYDLNLFFD-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H18N3O7/c16-9-3-1-8(2-4-9)7-11(14(23)24)18-15(25)17-10(13(21)22)5-6-12(19)20/h1-4,10-11,16H,5-7H2,(H,19,20)(H,21,22)(H,23,24)(H2,17,18,25)/q-1/t10-,11-/m0/s1.
What are the key properties of [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide?
[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide has a molecular weight of 352.32 g/mol, XLogP of 0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide is sourced from PubChem (CID 163850695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).