(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid

C14H28N2O4 — CID 107870556

IUPAC(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(C)CCN(CCC(C)C)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-10(2)5-7-16(8-6-11(3)4)14(20)15-12(9-17)13(18)19/h10-12,17H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyUPIFGNRGSHDDIM-GFCCVEGCSA-N
MW288.39 g/mol
LogP1.54
Rot. Bonds9

About (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 107870556) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID107870556
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(C)CCN(CCC(C)C)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-10(2)5-7-16(8-6-11(3)4)14(20)15-12(9-17)13(18)19/h10-12,17H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t12-/m1/s1
InChIKeyUPIFGNRGSHDDIM-GFCCVEGCSA-N
XLogP1.54
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233954
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586
(2R)-3-hydroxy-2-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 80756983
(2R)-2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80755955
(2S)-3-hydroxy-2-(4-methylpentanoylamino)propanoic acid
CID 28778534
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
(2R)-3-hydroxy-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 80757694
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62955917
3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 63927768
(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59923443
(2S)-3-hydroxy-2-[[2-methoxyethyl-(3-methoxy-3-oxopropyl)carbamoyl]amino]propanoic acid
CID 115535060

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid (CID 107870556) is (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid is CC(C)CCN(CCC(C)C)C(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is UPIFGNRGSHDDIM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(2)5-7-16(8-6-11(3)4)14(20)15-12(9-17)13(18)19/h10-12,17H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107870556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).