2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C17H29N5O6 — CID 71456013

IUPAC2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C17H29N5O6/c1-9(2)14(18)16(27)19-7-12(23)21-10(3)17(28)22-6-4-5-11(22)15(26)20-8-13(24)25/h9-11,14H,4-8,18H2,1-3H3,(H,19,27)(H,20,26)(H,21,23)(H,24,25)/t10-,11-,14-/m0/s1
InChIKeyKGRJWMZFVYOGDR-MJVIPROJSA-N
MW399.45 g/mol
LogP-2.22
Rot. Bonds9

About 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 71456013) has the molecular formula C17H29N5O6 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID71456013
Molecular FormulaC17H29N5O6
Molecular Weight399.45 g/mol
Exact Mass399.21
IUPAC Name2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C17H29N5O6/c1-9(2)14(18)16(27)19-7-12(23)21-10(3)17(28)22-6-4-5-11(22)15(26)20-8-13(24)25/h9-11,14H,4-8,18H2,1-3H3,(H,19,27)(H,20,26)(H,21,23)(H,24,25)/t10-,11-,14-/m0/s1
InChIKeyKGRJWMZFVYOGDR-MJVIPROJSA-N
XLogP-2.22
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 71456013) is 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is KGRJWMZFVYOGDR-MJVIPROJSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-9(2)14(18)16(27)19-7-12(23)21-10(3)17(28)22-6-4-5-11(22)15(26)20-8-13(24)25/h9-11,14H,4-8,18H2,1-3H3,(H,19,27)(H,20,26)(H,21,23)(H,24,25)/t10-,11-,14-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 399.45 g/mol, XLogP of -2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 71456013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).