(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid

C12H20N2O4 — CID 112734845

IUPAC(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid
SMILESNC1(C(=O)N[C@@H](CC2CC2)C(=O)O)CCOCC1
InChIInChI=1S/C12H20N2O4/c13-12(3-5-18-6-4-12)11(17)14-9(10(15)16)7-8-1-2-8/h8-9H,1-7,13H2,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyHCATXMKTERSEHP-VIFPVBQESA-N
MW256.30 g/mol
LogP-0.14
Rot. Bonds5

About (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid

(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid (PubChem CID 112734845) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid
PubChem CID112734845
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid
SMILESNC1(C(=O)N[C@@H](CC2CC2)C(=O)O)CCOCC1
InChIInChI=1S/C12H20N2O4/c13-12(3-5-18-6-4-12)11(17)14-9(10(15)16)7-8-1-2-8/h8-9H,1-7,13H2,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyHCATXMKTERSEHP-VIFPVBQESA-N
XLogP-0.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(dicyclopropylmethyl)oxane-4-carboxamide
CID 115294592
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
4-amino-N-(1-cyclopropylethyl)oxane-4-carboxamide
CID 115293707
1-amino-N-(1-cyclopropylpropan-2-yl)cyclopropane-1-carboxamide
CID 65457255
2-[(1-aminocyclopropanecarbonyl)amino]pentanoic acid
CID 65463645
4-amino-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219174
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-hydroxypropanoic acid
CID 80750294
(2R)-2-[(3-aminooxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103869030
4-amino-N-(2-aminoethyl)oxane-4-carboxamide
CID 115294627
4-amino-N-hexan-3-yloxane-4-carboxamide
CID 115294789
4-amino-N-(1-ethylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 115763417
5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid
CID 112547775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid (CID 112734845) is (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid is NC1(C(=O)N[C@@H](CC2CC2)C(=O)O)CCOCC1.
What is the InChIKey of (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid?
The InChIKey is HCATXMKTERSEHP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4/c13-12(3-5-18-6-4-12)11(17)14-9(10(15)16)7-8-1-2-8/h8-9H,1-7,13H2,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid?
(2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid has a molecular weight of 256.30 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminooxane-4-carbonyl)amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 112734845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).