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

C8H16N2O6 — CID 61233954

IUPAC(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N(CCO)CCO
InChIInChI=1S/C8H16N2O6/c11-3-1-10(2-4-12)8(16)9-6(5-13)7(14)15/h6,11-13H,1-5H2,(H,9,16)(H,14,15)/t6-/m0/s1
InChIKeyPLHTZGCTQXGCRL-LURJTMIESA-N
MW236.22 g/mol
LogP-2.57
Rot. Bonds7

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

(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 61233954) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID61233954
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N(CCO)CCO
InChIInChI=1S/C8H16N2O6/c11-3-1-10(2-4-12)8(16)9-6(5-13)7(14)15/h6,11-13H,1-5H2,(H,9,16)(H,14,15)/t6-/m0/s1
InChIKeyPLHTZGCTQXGCRL-LURJTMIESA-N
XLogP-2.57
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107870556
(2R)-2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80755955
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
4-amino-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61426093
(2S)-4-hydroxy-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 114005835
(2R)-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanedioic acid
CID 113467934
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62955917
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid (CID 61233954) is (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NC(=O)N(CCO)CCO.
What is the InChIKey of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is PLHTZGCTQXGCRL-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O6/c11-3-1-10(2-4-12)8(16)9-6(5-13)7(14)15/h6,11-13H,1-5H2,(H,9,16)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 236.22 g/mol, XLogP of -2.57, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).