tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate

C18H25N3O3 — CID 54512148

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-11(17(23)24-18(2,3)4)21-16(22)14(19)9-12-10-20-15-8-6-5-7-13(12)15/h5-8,10-11,14,20H,9,19H2,1-4H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyYJWPMZUEDNNVDG-FZMZJTMJSA-N
MW331.42 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate (PubChem CID 54512148) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
PubChem CID54512148
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O3/c1-11(17(23)24-18(2,3)4)21-16(22)14(19)9-12-10-20-15-8-6-5-7-13(12)15/h5-8,10-11,14,20H,9,19H2,1-4H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyYJWPMZUEDNNVDG-FZMZJTMJSA-N
XLogP1.88
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 14410610
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide
CID 104864210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate (CID 54512148) is tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate?
The InChIKey is YJWPMZUEDNNVDG-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(17(23)24-18(2,3)4)21-16(22)14(19)9-12-10-20-15-8-6-5-7-13(12)15/h5-8,10-11,14,20H,9,19H2,1-4H3,(H,21,22)/t11-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate has a molecular weight of 331.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate is sourced from PubChem (CID 54512148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).