(2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid

C18H25NO3 — CID 67286241

IUPAC(2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid
SMILESCCc1ccc2c(c1)C(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC2
InChIInChI=1S/C18H25NO3/c1-4-11(3)16(18(21)22)19-17(20)14-9-8-13-7-6-12(5-2)10-15(13)14/h6-7,10-11,14,16H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t11-,14?,16-/m0/s1
InChIKeyMMMUGGWDSVTGOQ-IPGJNNTFSA-N
MW303.40 g/mol
LogP2.89
Rot. Bonds6

About (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 67286241) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid
PubChem CID67286241
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid
SMILESCCc1ccc2c(c1)C(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC2
InChIInChI=1S/C18H25NO3/c1-4-11(3)16(18(21)22)19-17(20)14-9-8-13-7-6-12(5-2)10-15(13)14/h6-7,10-11,14,16H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t11-,14?,16-/m0/s1
InChIKeyMMMUGGWDSVTGOQ-IPGJNNTFSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid (CID 67286241) is (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid is CCc1ccc2c(c1)C(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC2.
What is the InChIKey of (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is MMMUGGWDSVTGOQ-IPGJNNTFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-11(3)16(18(21)22)19-17(20)14-9-8-13-7-6-12(5-2)10-15(13)14/h6-7,10-11,14,16H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t11-,14?,16-/m0/s1.
What are the key properties of (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(6-ethyl-2,3-dihydro-1H-indene-1-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 67286241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).