(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid

C9H18N2O4 — CID 107566302

IUPAC(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)CCO)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-4-7(8(13)14)10-9(15)11(2)5-6-12/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)/t7-/m0/s1
InChIKeyKOERWLJIPRMBNR-ZETCQYMHSA-N
MW218.25 g/mol
LogP-0.13
Rot. Bonds6

About (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid

(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid (PubChem CID 107566302) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
PubChem CID107566302
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)CCO)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-4-7(8(13)14)10-9(15)11(2)5-6-12/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)/t7-/m0/s1
InChIKeyKOERWLJIPRMBNR-ZETCQYMHSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2S)-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 98534737
2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 55226587
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]pentanoic acid
CID 81058135
(2R)-2-[[3-methoxypropyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566916
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid (CID 107566302) is (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid is CCC[C@H](NC(=O)N(C)CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid?
The InChIKey is KOERWLJIPRMBNR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-4-7(8(13)14)10-9(15)11(2)5-6-12/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid?
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 107566302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).