tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C19H30N2O3 — CID 6352601

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-13(2)11-16(18(23)24-19(3,4)5)21-17(22)15(20)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,20H2,1-5H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyNRHPBONAWINDPZ-HOTGVXAUSA-N
MW334.46 g/mol
LogP2.43
Rot. Bonds7

About tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 6352601) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID6352601
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-13(2)11-16(18(23)24-19(3,4)5)21-17(22)15(20)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,20H2,1-5H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyNRHPBONAWINDPZ-HOTGVXAUSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 6352601) is tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is NRHPBONAWINDPZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(2)11-16(18(23)24-19(3,4)5)21-17(22)15(20)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,20H2,1-5H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 334.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 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-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 6352601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).