(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid

C7H13NO5 — CID 57178792

IUPAC(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
SMILESC[C@H](O)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO5/c1-4(9)3-8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKeyHKESPAXYJIPBQI-WHFBIAKZSA-N
MW191.18 g/mol
LogP-1.12
Rot. Bonds6

About (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid (PubChem CID 57178792) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
PubChem CID57178792
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
SMILESC[C@H](O)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO5/c1-4(9)3-8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKeyHKESPAXYJIPBQI-WHFBIAKZSA-N
XLogP-1.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxypropylamino)-4-oxopentanoic acid
CID 82322643
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
CID 90459779
CID 90459779
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591647
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid (CID 57178792) is (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid is C[C@H](O)CN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid?
The InChIKey is HKESPAXYJIPBQI-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H13NO5/c1-4(9)3-8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid has a molecular weight of 191.18 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid is sourced from PubChem (CID 57178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).