(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid

C11H22N2O5 — CID 61234317

IUPAC(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C11H22N2O5/c1-3-8(2)9(10(16)17)12-11(18)13(4-6-14)5-7-15/h8-9,14-15H,3-7H2,1-2H3,(H,12,18)(H,16,17)/t8?,9-/m0/s1
InChIKeyKAXXAGDXHKSCOK-GKAPJAKFSA-N
MW262.31 g/mol
LogP-0.52
Rot. Bonds8

About (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61234317) has the molecular formula C11H22N2O5 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61234317
Molecular FormulaC11H22N2O5
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C11H22N2O5/c1-3-8(2)9(10(16)17)12-11(18)13(4-6-14)5-7-15/h8-9,14-15H,3-7H2,1-2H3,(H,12,18)(H,16,17)/t8?,9-/m0/s1
InChIKeyKAXXAGDXHKSCOK-GKAPJAKFSA-N
XLogP-0.52
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
CID 54998790
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582
(2S)-2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 79386398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid (CID 61234317) is (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(CCO)CCO)C(=O)O.
What is the InChIKey of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is KAXXAGDXHKSCOK-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O5/c1-3-8(2)9(10(16)17)12-11(18)13(4-6-14)5-7-15/h8-9,14-15H,3-7H2,1-2H3,(H,12,18)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 262.31 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61234317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).