(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid

C9H13IN2O7 — CID 175868067

IUPAC(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(I)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H13IN2O7/c10-12(8(17)4(11)3-7(15)16)5(9(18)19)1-2-6(13)14/h4-5H,1-3,11H2,(H,13,14)(H,15,16)(H,18,19)/t4-,5-/m0/s1
InChIKeyPWNIHTDOGAZNRR-WHFBIAKZSA-N
MW388.11 g/mol
LogP-0.71
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid

(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid (PubChem CID 175868067) has the molecular formula C9H13IN2O7 and a molecular weight of 388.11 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid
PubChem CID175868067
Molecular FormulaC9H13IN2O7
Molecular Weight388.11 g/mol
Exact Mass387.98
IUPAC Name(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(I)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H13IN2O7/c10-12(8(17)4(11)3-7(15)16)5(9(18)19)1-2-6(13)14/h4-5H,1-3,11H2,(H,13,14)(H,15,16)(H,18,19)/t4-,5-/m0/s1
InChIKeyPWNIHTDOGAZNRR-WHFBIAKZSA-N
XLogP-0.71
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
CID 11989787
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
5-amino-2-[(2-aminoacetyl)-(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
CID 88729718
2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
CID 175480965
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
CID 88608659
(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
CID 122459715
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid (CID 175868067) is (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid is N[C@@H](CC(=O)O)C(=O)N(I)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid?
The InChIKey is PWNIHTDOGAZNRR-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H13IN2O7/c10-12(8(17)4(11)3-7(15)16)5(9(18)19)1-2-6(13)14/h4-5H,1-3,11H2,(H,13,14)(H,15,16)(H,18,19)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid?
(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid has a molecular weight of 388.11 g/mol, XLogP of -0.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-iodoamino]pentanedioic acid is sourced from PubChem (CID 175868067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).