(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid

C20H27N3O4 — CID 129460790

IUPAC(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN([C@@H](C(=O)O)c2cc3ccccc3[nH]2)[C@H]1N
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)13-8-6-10-23(17(13)21)16(18(24)25)15-11-12-7-4-5-9-14(12)22-15/h4-5,7,9,11,13,16-17,22H,6,8,10,21H2,1-3H3,(H,24,25)/t13-,16-,17-/m1/s1
InChIKeyUSCMVBBKERYEGD-KBRIMQKVSA-N
MW373.45 g/mol
LogP2.63
Rot. Bonds4

About (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid

(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid (PubChem CID 129460790) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid
PubChem CID129460790
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN([C@@H](C(=O)O)c2cc3ccccc3[nH]2)[C@H]1N
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)13-8-6-10-23(17(13)21)16(18(24)25)15-11-12-7-4-5-9-14(12)22-15/h4-5,7,9,11,13,16-17,22H,6,8,10,21H2,1-3H3,(H,24,25)/t13-,16-,17-/m1/s1
InChIKeyUSCMVBBKERYEGD-KBRIMQKVSA-N
XLogP2.63
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid?
The IUPAC name of (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid (CID 129460790) is (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid.
What is the SMILES notation for (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid?
The canonical SMILES for (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid is CC(C)(C)OC(=O)[C@@H]1CCCN([C@@H](C(=O)O)c2cc3ccccc3[nH]2)[C@H]1N.
What is the InChIKey of (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid?
The InChIKey is USCMVBBKERYEGD-KBRIMQKVSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)13-8-6-10-23(17(13)21)16(18(24)25)15-11-12-7-4-5-9-14(12)22-15/h4-5,7,9,11,13,16-17,22H,6,8,10,21H2,1-3H3,(H,24,25)/t13-,16-,17-/m1/s1.
What are the key properties of (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid?
(2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid has a molecular weight of 373.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-(1H-indol-2-yl)acetic acid is sourced from PubChem (CID 129460790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).