tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate

C22H31N3O4 — CID 58283861

IUPACtert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O4/c1-6-14(2)20(21(28)24-13-19(27)29-22(3,4)5)25-18(26)11-15-12-23-17-10-8-7-9-16(15)17/h7-10,12,14,20,23H,6,11,13H2,1-5H3,(H,24,28)(H,25,26)/t14-,20-/m0/s1
InChIKeyGESOUYMTIJUUJH-XOBRGWDASA-N
MW401.51 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate

tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate (PubChem CID 58283861) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
PubChem CID58283861
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O4/c1-6-14(2)20(21(28)24-13-19(27)29-22(3,4)5)25-18(26)11-15-12-23-17-10-8-7-9-16(15)17/h7-10,12,14,20,23H,6,11,13H2,1-5H3,(H,24,28)(H,25,26)/t14-,20-/m0/s1
InChIKeyGESOUYMTIJUUJH-XOBRGWDASA-N
XLogP2.70
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate with MolForge

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Related Compounds

S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
CID 147372892
(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 91142794
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235558
2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
CID 58841921
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 18654289
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
CID 70001543
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19945967
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 19948608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate (CID 58283861) is tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate is CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate?
The InChIKey is GESOUYMTIJUUJH-XOBRGWDASA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-14(2)20(21(28)24-13-19(27)29-22(3,4)5)25-18(26)11-15-12-23-17-10-8-7-9-16(15)17/h7-10,12,14,20,23H,6,11,13H2,1-5H3,(H,24,28)(H,25,26)/t14-,20-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate?
tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate has a molecular weight of 401.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 58283861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).