(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

C18H18N4O3 — CID 167798275

IUPAC(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ncn1
InChIInChI=1S/C18H18N4O3/c1-2-12-8-15(21-10-20-12)17(23)22-16(18(24)25)7-11-9-19-14-6-4-3-5-13(11)14/h3-6,8-10,16,19H,2,7H2,1H3,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKeyRFAVXQAHJLDWPN-MRXNPFEDSA-N
MW338.37 g/mol
LogP1.95
Rot. Bonds6

About (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 167798275) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID167798275
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ncn1
InChIInChI=1S/C18H18N4O3/c1-2-12-8-15(21-10-20-12)17(23)22-16(18(24)25)7-11-9-19-14-6-4-3-5-13(11)14/h3-6,8-10,16,19H,2,7H2,1H3,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKeyRFAVXQAHJLDWPN-MRXNPFEDSA-N
XLogP1.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 91089934
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(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 102051767
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
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(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 167798275) is (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is CCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ncn1.
What is the InChIKey of (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RFAVXQAHJLDWPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-12-8-15(21-10-20-12)17(23)22-16(18(24)25)7-11-9-19-14-6-4-3-5-13(11)14/h3-6,8-10,16,19H,2,7H2,1H3,(H,22,23)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 338.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 167798275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).