3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate

C16H17N2O13-5 — CID 155802543

IUPAC3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/p-5/t7-,8-/m0/s1
InChIKeyJVZWBVAMDACIET-YUMQZZPRSA-I
MW445.31 g/mol
LogP-9.22
Rot. Bonds15

About 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate

3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate (PubChem CID 155802543) has the molecular formula C16H17N2O13-5 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate.

Molecular Properties

Compound Name3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate
PubChem CID155802543
Molecular FormulaC16H17N2O13-5
Molecular Weight445.31 g/mol
Exact Mass445.08
IUPAC Name3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/p-5/t7-,8-/m0/s1
InChIKeyJVZWBVAMDACIET-YUMQZZPRSA-I
XLogP-9.22
TPSA279.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 5-9.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
disodium;2-acetamidopentanedioate
CID 18539436
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 6993253
disodium;(2S)-2-(hydroxyamino)pentanedioate
CID 87933106
(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate
CID 7020058
disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102136496
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 87992520
(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate
CID 119058130
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
magnesium;3-carboxy-3-hydroxypentanedioate;iron(2+);oxygen(2-)
CID 172769330

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate?
The IUPAC name of 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate (CID 155802543) is 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate.
What is the SMILES notation for 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate?
The canonical SMILES for 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate is O=C([O-])CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate?
The InChIKey is JVZWBVAMDACIET-YUMQZZPRSA-I. The full InChI is InChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/p-5/t7-,8-/m0/s1.
What are the key properties of 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate?
3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate has a molecular weight of 445.31 g/mol, XLogP of -9.22, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate is sourced from PubChem (CID 155802543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).