(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C17H27NO4 — CID 11738405

IUPAC(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-13(14(19)20)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12?,13-,17?/m1/s1
InChIKeyLJUATQZYDYSZPV-CQCMJFKXSA-N
MW309.41 g/mol
LogP3.18
Rot. Bonds3

About (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 11738405) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID11738405
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-13(14(19)20)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12?,13-,17?/m1/s1
InChIKeyLJUATQZYDYSZPV-CQCMJFKXSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123948272
1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
CID 19986920
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 11738405) is (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is LJUATQZYDYSZPV-CQCMJFKXSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-13(14(19)20)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12?,13-,17?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 309.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 11738405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).