(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

C18H25N3O3 — CID 126482760

IUPAC(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C18H25N3O3/c1-4-11(2)16(19)17(22)20-14(18(23)24)9-12-10-21(3)15-8-6-5-7-13(12)15/h5-8,10-11,14,16H,4,9,19H2,1-3H3,(H,20,22)(H,23,24)/t11-,14+,16-/m0/s1
InChIKeyIBBPULZLIDTOPG-PEYYIBSZSA-N
MW331.42 g/mol
LogP1.66
Rot. Bonds7

About (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 126482760) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID126482760
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C18H25N3O3/c1-4-11(2)16(19)17(22)20-14(18(23)24)9-12-10-21(3)15-8-6-5-7-13(12)15/h5-8,10-11,14,16H,4,9,19H2,1-3H3,(H,20,22)(H,23,24)/t11-,14+,16-/m0/s1
InChIKeyIBBPULZLIDTOPG-PEYYIBSZSA-N
XLogP1.66
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 162305317
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
CID 164615812

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (CID 126482760) is (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is IBBPULZLIDTOPG-PEYYIBSZSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-11(2)16(19)17(22)20-14(18(23)24)9-12-10-21(3)15-8-6-5-7-13(12)15/h5-8,10-11,14,16H,4,9,19H2,1-3H3,(H,20,22)(H,23,24)/t11-,14+,16-/m0/s1.
What are the key properties of (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 126482760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).